7651-81-2

• 常用中文名：3-羟基异喹啉
• 常用英文名：3-Isoquinolinol
• CAS号：7651-81-2
• 分子式：C₉H₇NO
• 分子量：145.158
• 相关类别： 医药中间体 杂环化合物 喹啉类化合物
• 发布时间：2018-09-21 19:44:51
• 更新时间：2024-01-02 16:52:07

名称

• 中文名: 3-羟基异喹啉
• 英文名: 3-Hydroxyisoquinoline
• 中文别名: 3-异喹啉醇
• 英文别名: Isoquinolin-3-ol; 3(2H)-Isoquinolinone; Isochinolin-3-ol; 3-Hydroxyisoquinoline; MFCD00075524; 3-Isoquinolinol

物化性质

• 密度: 1.3±0.1 g/cm3
• 沸点: 406.3±18.0 °C at 760 mmHg
• 熔点: 192-194 °C(lit.)
• 分子式: C₉H₇NO
• 分子量: 145.158
• 闪点: 199.5±21.2 °C
• 精确质量: 145.052765
• PSA: 33.12000
• LogP: 0.59
• 外观性状: 淡黄色或黄色
• 蒸汽压: 0.0±1.0 mmHg at 25°C
• 折射率: 1.691
• 储存条件:

  保持贮藏器密封

  放入紧密的贮藏器内，储存在阴凉，干燥的地方

• 稳定性:

  如果遵照规格使用和储存则不会分解

  避免接触氧化物
• 分子结构:

  1、 摩尔折射率：44.06

  2、 摩尔体积（m³/mol）：115.2

  3、 等张比容（90.2K）：320.2

  4、 表面张力（dyne/cm）：59.7

  5、 极化率（10 ^-24cm ³）：17.47

• 计算化学:

  1.疏水参数计算参考值（XlogP）:0.6

  2.氢键供体数量:1

  3.氢键受体数量:1

  4.可旋转化学键数量:0

  5.互变异构体数量:3

  6.拓扑分子极性表面积29.1

  7.重原子数量:11

  8.表面电荷:0

  9.复杂度:319

  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

• 更多:

  1. 性状：黄色粉末

  2. 密度（g/mL 25ºC）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：250

  5. 沸点（ºC，0.2mmHg）：未确定

  6. 沸点（ºC,5.2kPa）：未确定

  7. 折射率（n20/D）：未确定

  8. 闪点（ºC，0.2mmHg）：未确定

  9. 比旋光度（º）：未确定

  10. 自燃点或引燃温度（ºC）：未确定

  11. 蒸气压（kPa,20ºC）：未确定

  12. 饱和蒸气压（kPa,60ºC）：未确定

  13. 燃烧热（KJ/mol）：未确定

  14. 临界温度（ºC）：未确定

  15. 临界压力（KPa）：未确定

  16. 油水（辛醇/水）分配系数的对数值（25℃）：未确定

  17. 爆炸上限（%,V/V）：未确定

  18. 爆炸下限（%,V/V）：未确定

  19. 溶解性(mg/mL, 25 ºC )：水：不溶

MSDS

SECTION 1: Identification of the substance/mixture and of the company/undertaking Product identifiers Product name: 3-Hydroxyisoquinoline 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.: 7651-81-2 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 Acute toxicity, Oral (Category 4), H302 Serious eye damage (Category 1), H318 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 Xn HarmfulR22, R41 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 wordDanger Hazard statement(s) H302Harmful if swallowed. H318Causes serious eye damage. Precautionary statement(s) P280Wear protective gloves/ eye protection/ face protection. 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 Synonyms: 3-Isoquinolinol Formula: C9H7NO Molecular Weight: 145,16 g/mol CAS-No.: 7651-81-2 Hazardous ingredients according to Regulation (EC) No 1272/2008 ComponentClassificationConcentration 3-Hydroxyisoquinoline Acute Tox. 4; Eye Dam. 1;- H302, H318 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 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 Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide. Special hazards arising from the substance or mixture Carbon oxides, nitrogen oxides (NOx) Advice for firefighters Wear self contained breathing apparatus for fire fighting if necessary. Further information no data available SECTION 6: Accidental release measures Personal precautions, protective equipment and emergency procedures Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust. For personal protection see section 8. Environmental precautions Do not let product enter drains. Methods and materials for containment and cleaning up Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed containers for disposal. 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 formation of dust and aerosols. Provide appropriate exhaust ventilation at places where dust is formed.Normal measures for preventive fire protection. 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. 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 Complete suit protecting against chemicals, 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 particle respirator type N100 (US) or type P3 (EN 143) 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 Do not let product enter drains. SECTION 9: Physical and chemical properties Information on basic physical and chemical properties a) AppearanceForm: crystalline Colour: white b) Odourno data available c) Odour Thresholdno data available d) pHno data available e) Melting point/freezingMelting point/range: 192 - 194 °C - lit. point f) Initial boiling point and 267 °C at 1.013 hPa boiling range g) Flash pointno data available 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 densityno data available n) Water solubilityinsoluble o) Partition coefficient: n- log Pow: 1,887 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 no data available 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 no data available Specific target organ toxicity - repeated exposure no data available Aspiration hazard no data available Additional Information RTECS: Not available 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 Offer surplus and non-recyclable solutions to a licensed disposal company. Contact a licensed professional waste disposal service to dispose of this material. Dissolve or mix the material with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber. 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

毒性和生态

生态学数据: 通常来说对水是不危害的，若无政府许可，勿将材料排入周围环境

安全

• 危害码 (欧洲): Xn:Harmful
• 风险声明 (欧洲): R22;R41
• 安全声明 (欧洲): S26-S37/39
• WGK德国: 3
• 海关编码: 2933499090

合成路线

17507-05-0 ~60% 7651-81-2

文献：Koltunov, Konstantin Yu.; Prakash, G. K. Surya; Rasul, Golam; Olah, George A. Journal of Organic Chemistry, 2002 , vol. 67, # 25 p. 8943 - 8951

25475-67-6 ~% 7651-81-2

文献：Journal of Organic Chemistry, , vol. 21, p. 1297

7651-81-2 ~% 7651-81-2

文献：Journal fuer Praktische Chemie (Leipzig), , vol. 324, # 3 p. 369 - 378

上下游产品

上游产品  3
17507-05-0 25475-67-6 7651-81-2
下游产品  6
7651-81-2 102879-33-4 24331-94-0 374917-64-3
669769-53-3 581813-27-6

海关

海关编码	2933499090
中文概述	2933499090. 其他含喹琳或异喹啉环系的化合物〔但未进一步稠合的〕. 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, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期
Summary	2933499090. other compounds containing in the structure a quinoline or isoquinoline ring-system (whether or not hydrogenated), not further fused. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%