827614-69-7

• 常用中文名：1-丙基-1H-吡唑-4-硼酸频哪醇酯
• 常用英文名：1-Propyl-1H-pyrazole-4-boronic acid pinacol ester
• CAS号：827614-69-7
• 分子式：C₁₂H₂₁BN₂O₂
• 分子量：236.118
• 发布时间：2019-01-01 19:16:07
• 更新时间：2024-01-28 11:25:10

名称

• 中文名: 1-丙基-1H-吡唑-4-硼酸频哪醇酯
• 英文名: 1-Propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• 中文别名: 1-丙基-4-(4,4,5,5-四甲基-1,3,2-二氧硼戊环-2-基)吡唑; 1-丙基吡唑-4-硼酸频那醇酯; 1-丙基吡唑-4-硼酸频哪醇酯; 1-丙基-4-吡唑硼酸频哪醇酯; 1-丙基-1H-吡唑-4-硼酸频那醇酯; 2-(1-丙基-4-吡唑基)-4,4,5,5-四甲基-1,3,2-二氧环戊硼烷
• 英文别名: 1-Propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole; 1H-Pyrazole, 1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-

物化性质

• 密度: 1.0±0.1 g/cm3
• 沸点: 338.0±15.0 °C at 760 mmHg
• 分子式: C₁₂H₂₁BN₂O₂
• 分子量: 236.118
• 闪点: 158.2±20.4 °C
• 精确质量: 236.169601
• PSA: 36.28000
• LogP: 1.59230
• 外观性状: 液体;Colorless to Light orange to Yellow clear liquid
• 蒸汽压: 0.0±0.7 mmHg at 25°C
• 折射率: 1.502
• 储存条件: 存放于惰性气体之中;避免湿气 (分解)
• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  2.氢键供体数量:0

  3.氢键受体数量:3

  4.可旋转化学键数量:3

  5.互变异构体数量:无

  6.拓扑分子极性表面积:36.3

  7.重原子数量:17

  8.表面电荷:0

  9.复杂度:268

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:0

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

MSDS

SECTION 1: Identification of the substance/mixture and of the company/undertaking Product identifiers Product name: 1-Propyl-1H-pyrazole-4-boronic acid pinacol ester REACH No.: A registration number is not available for this substance as the substance or its uses are exempted from registration, the annual tonnage does not require a registration or the registration is envisaged for a later registration deadline. CAS-No.: 827614-69-7 Relevant identified uses of the substance or mixture and uses advised against Identified uses: Laboratory chemicals, Manufacture of substances SECTION 2: Hazards identification Classification of the substance or mixture Classification according to Regulation (EC) No 1272/2008 Flammable liquids (Category 3), H226 Skin irritation (Category 2), H315 Eye irritation (Category 2), H319 Specific target organ toxicity - single exposure (Category 3), H335 For the full text of the H-Statements mentioned in this Section, see Section 16. Classification according to EU Directives 67/548/EEC or 1999/45/EC Xi IrritantR10, R36/37/38 For the full text of the R-phrases mentioned in this Section, see Section 16. Label elements Labelling according Regulation (EC) No 1272/2008 Pictogram Signal wordWarning Hazard statement(s) H226Flammable liquid and vapour. H315Causes skin irritation. H319Causes serious eye irritation. H335May cause respiratory irritation. Precautionary statement(s) P261Avoid breathing dust/ fume/ gas/ mist/ vapours/ spray. P305 + P351 + P338IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. Supplemental Hazardnone Statements Other hazards - none SECTION 3: Composition/information on ingredients Substances Formula: C12H21BN2O2 Molecular Weight: 236,12 g/mol CAS-No.: 827614-69-7 Hazardous ingredients according to Regulation (EC) No 1272/2008 ComponentClassificationConcentration 1-Propyl-1H-pyrazole-4-boronic acid pinacol ester CAS-No.827614-69-7Flam. Liq. 3; Skin Irrit. 2; Eye<= 100 % Irrit. 2; STOT SE 3; H226, H315, H319, H335 Hazardous ingredients according to Directive 1999/45/EC ComponentClassificationConcentration 1-Propyl-1H-pyrazole-4-boronic acid pinacol ester CAS-No.827614-69-7Xi, R10 - R36/37/38<= 100 % For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16 SECTION 4: First aid measures Description of first aid measures General advice Consult a physician. Show this safety data sheet to the doctor in attendance. If inhaled If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician. In case of skin contact Wash off with soap and plenty of water. Consult a physician. In case of eye contact Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician. If swallowed Do NOT induce vomiting. Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician. Most important symptoms and effects, both acute and delayed The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in section 11 Indication of any immediate medical attention and special treatment needed no data available SECTION 5: Firefighting measures Extinguishing media Suitable extinguishing media For small (incipient) fires, use media such as "alcohol" foam, dry chemical, or carbon dioxide. For large fires, apply water from as far as possible. Use very large quantities (flooding) of water applied as a mist or spray; solid streams of water may be ineffective. Cool all affected containers with flooding quantities of water. Special hazards arising from the substance or mixture Carbon oxides, nitrogen oxides (NOx), Borane/boron oxides Advice for firefighters Wear self contained breathing apparatus for fire fighting if necessary. Further information Use water spray to cool unopened containers. SECTION 6: Accidental release measures Personal precautions, protective equipment and emergency procedures Use personal protective equipment. Avoid breathing vapours, mist or gas. Ensure adequate ventilation. Remove all sources of ignition. Evacuate personnel to safe areas. Beware of vapours accumulating to form explosive concentrations. Vapours can accumulate in low areas. For personal protection see section 8. Environmental precautions Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Methods and materials for containment and cleaning up Contain spillage, and then collect with an electrically protected vacuum cleaner or by wet-brushing and place in container for disposal according to local regulations (see section 13). Reference to other sections For disposal see section 13. SECTION 7: Handling and storage Precautions for safe handling Avoid contact with skin and eyes. Avoid inhalation of vapour or mist. Keep away from sources of ignition - No smoking.Take measures to prevent the build up of electrostatic charge. For precautions see section 2.2. Conditions for safe storage, including any incompatibilities Store in cool place. Keep container tightly closed in a dry and well-ventilated place. Containers which are opened must be carefully resealed and kept upright to prevent leakage. Handle and store under inert gas. Moisture sensitive. Specific end use(s) A part from the uses mentioned in section 1.2 no other specific uses are stipulated SECTION 8: Exposure controls/personal protection Control parameters Components with workplace control parameters Exposure controls Appropriate engineering controls Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at the end of workday. Personal protective equipment Eye/face protection Face shield and safety glasses Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU). Skin protection Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique (without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands. The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and the standard EN 374 derived from it. Body Protection impervious clothing, Flame retardant antistatic protective clothing, The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace. Respiratory protection Where risk assessment shows air-purifying respirators are appropriate use a full-face respirator with multi-purpose combination (US) or type ABEK (EN 14387) respirator cartridges as a backup to engineering controls. If the respirator is the sole means of protection, use a full-face supplied air respirator. Use respirators and components tested and approved under appropriate government standards such as NIOSH (US) or CEN (EU). Control of environmental exposure Prevent further leakage or spillage if safe to do so. Do not let product enter drains. SECTION 9: Physical and chemical properties Information on basic physical and chemical properties a) AppearanceForm: liquid b) Odourno data available c) Odour Thresholdno data available d) pHno data available e) Melting point/freezingno data available point f) Initial boiling point andno data available boiling range g) Flash point43,3 °C h) Evapouration rateno data available i) Flammability (solid, gas) no data available j) Upper/lowerno data available flammability or explosive limits k) Vapour pressureno data available l) Vapour densityno data available m) Relative density0,996 g/cm3 at 25 °C n) Water solubilityno data available o) Partition coefficient: n- no data available octanol/water p) Auto-ignitionno data available temperature q) Decompositionno data available temperature r) Viscosityno data available s) Explosive propertiesno data available t) Oxidizing propertiesno data available Other safety information no data available SECTION 10: Stability and reactivity Reactivity no data available Chemical stability Stable under recommended storage conditions. Possibility of hazardous reactions no data available Conditions to avoid Heat, flames and sparks. Incompatible materials Strong oxidizing agents Hazardous decomposition products Other decomposition products - no data available In the event of fire: see section 5 SECTION 11: Toxicological information Information on toxicological effects Acute toxicity no data available Skin corrosion/irritation no data available Serious eye damage/eye irritation no data available Respiratory or skin sensitisation no data available Germ cell mutagenicity no data available Carcinogenicity IARC:No component of this product present at levels greater than or equal to 0.1% is identified as probable, possible or confirmed human carcinogen by IARC. Reproductive toxicity no data available Specific target organ toxicity - single exposure Inhalation - May cause respiratory irritation. Specific target organ toxicity - repeated exposure no data available Aspiration hazard no data available Additional Information RTECS: Not available To the best of our knowledge, the chemical, physical, and toxicological properties have not been thoroughly investigated. SECTION 12: Ecological information Toxicity no data available Persistence and degradability no data available Bioaccumulative potential no data available Mobility in soil no data available Results of PBT and vPvB assessment PBT/vPvB assessment not available as chemical safety assessment not required/not conducted Other adverse effects no data available SECTION 13: Disposal considerations Waste treatment methods Product Burn in a chemical incinerator equipped with an afterburner and scrubber but exert extra care in igniting as this material is highly flammable. Offer surplus and non-recyclable solutions to a licensed disposal company. Contact a licensed professional waste disposal service to dispose of this material. Contaminated packaging Dispose of as unused product. SECTION 14: Transport information UN number ADR/RID: -IMDG: -IATA: - UN proper shipping name ADR/RID: Not dangerous goods IMDG: Not dangerous goods IATA:Not dangerous goods Transport hazard class(es) ADR/RID: -IMDG: -IATA: - Packaging group ADR/RID: -IMDG: -IATA: - Environmental hazards ADR/RID: noIMDG Marine pollutant: noIATA: no Special precautions for user no data available SECTION 15 - REGULATORY INFORMATION N/A SECTION 16 - ADDITIONAL INFORMATION N/A

安全

• 危害码 (欧洲): F+
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): 26-36/37/39
• 危险品运输编码: 1993.0
• 海关编码: 2934999090

合成路线

76-09-5 847818-57-9 ~85% 827614-69-7

文献：Ivachtchenko, Alexandre V.; Kravchenko, Dmitry V.; Zheludeva, Valentina I.; Pershin, Dmitry G. Journal of Heterocyclic Chemistry, 2004 , vol. 41, # 6 p. 931 - 939

141302-33-2 ~% 827614-69-7

文献：Journal of Heterocyclic Chemistry, , vol. 41, # 6 p. 931 - 939

上下游产品

上游产品  3
76-09-5 847818-57-9 141302-33-2
下游产品  0

海关

海关编码	2934999090
中文概述	2934999090. 其他杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素	品名, 成分含量, 用途
Summary	2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%