(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl chloride

• ChemBase编号: 10380
• 分子式: C10H8ClF3O2
• 平均质量: 252.6175296
• 单一同位素质量: 252.01649184
• SMILES: c1cccc(c1)[C@](C(=O)Cl)(C(F)(F)F)OC
• Canonical SMILES: CO[C@@](C(F)(F)F)(c1ccccc1)C(=O)Cl
• InChI: InChI=1S/C10H8ClF3O2/c1-16-9(8(11)15,10(12,13)14)7-5-3-2-4-6-7/h2-6H,1H3/t9-/m0/s1
• InChIKey: PAORVUMOXXAMPL-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl chloride
• IUPAC传统名: (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl chloride
• 别名: (R)-(-)-α-甲氧基-α-(三氟甲基)苯乙酰氯; (R)-(-)-alpha-Methoxy-alpha-trifluoromethylphenylacetyl chloride; (R)-(-)-Mosher's acid chloride; (R)-(-)-MTPA-Cl; (R)-(-)-alpha-Methoxy-alpha-(trifluoromethyl)phenylacetyl chloride; (S)-(+)-MTPACl; (S)-(+)-Mosher's acid chloride; (2S)-(+)-2-Methoxy-2-phenyl-3,3,3-trifluoropropionyl chloride; (2S)-(+)-2-Methoxy-2-phenyl-3,3,3-trifluoropropanoyl chloride 99% (99%ee); (R)-(-)-α-Methoxy-α-trifluoromethylphenylacetyl chloride

登记号

• CAS号: 39637-99-5; 20445-33-4
• MDL号: MFCD00067105; MFCD00044400
• Beilstein号: 3591565
• 默克索引号: 146280
• PubChem SID: 160973687
• PubChem CID: 3080792

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1033459
• LogD (pH = 7.4): 3.1033459
• Log P: 3.1033459
• 摩尔折射率: 52.7283 cm^3
• 极化性: 19.83953 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 213-214°C; 213-214°C; 80°C/14mm
• 闪点: 89°C; 89°C(192°F)
• 密度: 1.34; 1.353
• 折射率: 1.469; 1.4690
• 比旋光度: -137 (neat)

安全信息

• 保存注意事项: Corrosive/Hygroscopic/Store under Argon/Store at -20oC; Moisture Sensitive; MOISTURE SENSITIVE, KEEP COLD, CORROSIVE
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: UN3265
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): II
• 危险公开号: 34
• 安全公开号: 20-26-36/37/39-45
• TSCA收录: false; 否
• GHS危险品标识: GHS05
• GHS危险声明: H314-H318-H227
• GHS警示性声明: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A

产品相关信息

• 纯度: 97%; 98+%; 99%

参考文献

• Chiral derivatization reagent for determination of enantiomeric excess of alcohols and amines by NMR: J. Am. Chem. Soc., 95, 512 (1973).