20074-79-7

• 常用中文名：4-氨基苄基磷酸二乙酯
• 常用英文名：diethyl 4-aminobenzylphosphonate
• CAS号：20074-79-7
• 分子式：C₁₁H₁₈NO₃P
• 分子量：243.23900
• 相关类别： 化学试剂 有机试剂 膦酸酯/膦酸盐
• 发布时间：2018-03-18 08:00:00
• 更新时间：2024-01-09 13:12:41
• 下载msds

名称

• 中文名: 4-氨基苄基磷酸二乙酯
• 英文名: 4-(diethoxyphosphorylmethyl)aniline
• 中文别名: 4-氨基苯基磷酸二乙酯
• 英文别名: diethyl-4-aminomethyl-phosphonate; DIETHYL 4-AMINOBENZYLPHOSPHONATE; 4-aminobenzylphosphonic acid diethyl ester; Diethyl p-aminobenzylphosphonate; MFCD00007913; p-Aminobenzylphosphonic acid diethyl ester; EINECS 243-504-8

物化性质

• 密度: 1.153g/cm3
• 沸点: 383.3ºC at 760mmHg
• 熔点: 90-94 °C(lit.)
• 分子式: C₁₁H₁₈NO₃P
• 分子量: 243.23900
• 闪点: 185.6ºC
• 精确质量: 243.10200
• PSA: 71.36000
• LogP: 3.61610
• 蒸汽压: 4.44E-06mmHg at 25°C
• 折射率: 1.521
• 储存条件:

  在密封的贮藏器内，并放置阴凉，干燥的地方保存

• 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:

  五、分子性质数据：

  1、 摩尔折射率：64.30

  2、 摩尔体积(m³/mol)：210.9

  3、 等张比容(90.2K)：540.4

  4、 表面张力(dyne/cm)：43.1

  5、 极化率(10-24cm³)：25.49

• 计算化学:

  1.疏水参数计算参考值（XlogP）:1

  2.氢键供体数量:1

  3.氢键受体数量:4

  4.可旋转化学键数量:6

  5.互变异构体数量:无

  6.拓扑分子极性表面积61.6

  7.重原子数量:16

  8.表面电荷:0

  9.复杂度:229

  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：未确定

  2.密度（g/mL,25/4℃）：未确定

  3.相对蒸汽密度（g/mL,空气=1）：未确定

  4.熔点（ºC）：90-94

  5.沸点（ºC,常压）：未确定

  6.沸点（ºC,5.2kPa）：未确定

  7.折射率：未确定

  8.闪点（ºC）：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,25ºC）：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：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：未确定

MSDS

Name: Diethyl p-aminobenzylphosphonate Material Safety Data Sheet Synonym: p-aminobenzylphosphoric acid diethyl ester CAS: 20074-79-7 Section 1 - Chemical Product MSDS Name:Diethyl p-aminobenzylphosphonate Material Safety Data Sheet Synonym:p-aminobenzylphosphoric acid diethyl ester Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 20074-79-7 Diethyl p-aminobenzylphosphonate 100.0 243-504-8 Hazard Symbols: None Listed. Risk Phrases: None Listed. Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW The toxicological properties of this material have not been fully investigated. Potential Health Effects Eye: May cause eye irritation. Skin: May cause skin irritation. Ingestion: May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated. Inhalation: May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Chronic: No information found. Section 4 - FIRST AID MEASURES Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately. Skin: Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse. Ingestion: If victim is conscious and alert, give 2-4 cupfuls of milk or water. Never give anything by mouth to an unconscious person. Get medical aid immediately. Inhalation: Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid. Notes to Physician: Antidote: None reported. Section 5 - FIRE FIGHTING MEASURES General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or appropriate foam. Section 6 - ACCIDENTAL RELEASE MEASURES General Information: Use proper personal protective equipment as indicated in Section 8. Spills/Leaks: Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Avoid generating dusty conditions. Provide ventilation. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Storage: Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION Engineering Controls: Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 20074-79-7: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166. Skin: Wear appropriate protective gloves to prevent skin exposure. Clothing: Wear appropriate protective clothing to prevent skin exposure. Respirators: Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Crystalline powder Color: beige Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 91.00 - 94.00 deg C Autoignition Temperature: Not available. Flash Point: Not available. Explosion Limits, lower: N/A Explosion Limits, upper: N/A Decomposition Temperature: Solubility in water: Specific Gravity/Density: Molecular Formula: C11H18NO3P Molecular Weight: 243.24 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Incompatible materials, dust generation, strong oxidants. Incompatibilities with Other Materials: Strong oxidizing agents. Hazardous Decomposition Products: Phosphine, carbon monoxide, oxides of phosphorus, irritating and toxic fumes and gases, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 20074-79-7: SZ6480000 LD50/LC50: Not available. Carcinogenicity: Diethyl p-aminobenzylphosphonate - Not listed by ACGIH, IARC, or NTP. Other: See actual entry in RTECS for complete information. Section 12 - ECOLOGICAL INFORMATION Other No information available. Section 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations. Section 14 - TRANSPORT INFORMATION IATA Not regulated as a hazardous material. IMO Not regulated as a hazardous material. RID/ADR Not regulated as a hazardous material. Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: Not available. Risk Phrases: Safety Phrases: S 24/25 Avoid contact with skin and eyes. S 28A After contact with skin, wash immediately with plenty of water. S 37 Wear suitable gloves. S 45 In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). WGK (Water Danger/Protection) CAS# 20074-79-7: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 20074-79-7 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 20074-79-7 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

毒理学数据: 急性毒性： LD50：小鼠静脉注射：320 mg/kg，除致死量外无具体数据。 生态学数据: 对水是稍微危害的，若无政府许可，勿将材料排入周围环境 CHEMICAL IDENTIFICATION RTECS NUMBER : SZ6480000 CHEMICAL NAME : Phosphonic acid, p-aminobenzyl-, diethyl ester CAS REGISTRY NUMBER : 20074-79-7 BEILSTEIN REFERENCE NO. : 2941613 LAST UPDATED : 199612 DATA ITEMS CITED : 1 MOLECULAR FORMULA : C11-H18-N-O3-P MOLECULAR WEIGHT : 243.27 WISWESSER LINE NOTATION : ZR D1PO&O2&O2 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intravenous SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 320 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#05125

安全

• 个人防护装备: Eyeshields;Gloves;type N95 (US);type P1 (EN143) respirator filter
• 安全声明 (欧洲): S22-S24/25
• 危险品运输编码: NONH for all modes of transport
• WGK德国: 3
• RTECS号: SZ6480000
• 海关编码: 2931900090

合成路线

2609-49-6 ~56% 20074-79-7

文献：ARDELYX, INC.; CHARMOT, Dominique; JACOBS, Jeffrey, W.; LEADBETTER, Michael, Robert; NAVRE, Marc; CARRERAS, Chris; BELL, Noah Patent: WO2010/78449 A2, 2010 ; Location in patent: Page/Page column 152 ; WO 2010/078449 A2

1080-32-6 ~% 20074-79-7

文献：Journal of the American Chemical Society, , vol. 81, p. 3026,3029

1158382-69-4 ~% 20074-79-7

文献：Journal of Medicinal Chemistry, , vol. 52, # 10 p. 3317 - 3327

海关

海关编码	2931900090
中文概述	2931900090. 其他有机-无机化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:AB(入境货物通关单,出境货物通关单). 最惠国关税:6.5%. 普通关税:30.0%
Summary	2931900090. other organo-inorganic compounds. VAT:17.0%. Tax rebate rate:13.0%. Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward). MFN tariff:6.5%. General tariff:30.0%