bis[3,5-bis(trifluoromethyl)phenyl](2R)-pyrrolidin-2-ylmethanol

• ChemBase编号: 140584
• 分子式: C21H15F12NO
• 平均质量: 525.3307384
• 单一同位素质量: 525.09620275
• SMILES: c1c(cc(cc1C(F)(F)F)C(F)(F)F)C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)([C@H]1CCCN1)O
• Canonical SMILES: OC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)[C@H]1CCCN1
• InChI: InChI=1S/C21H15F12NO/c22-18(23,24)12-4-10(5-13(8-12)19(25,26)27)17(35,16-2-1-3-34-16)11-6-14(20(28,29)30)9-15(7-11)21(31,32)33/h4-9,16,34-35H,1-3H2/t16-/m1/s1
• InChIKey: ITXPGQOGEYWAKW-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: bis[3,5-bis(trifluoromethyl)phenyl](2R)-pyrrolidin-2-ylmethanol
• IUPAC传统名: bis[3,5-bis(trifluoromethyl)phenyl](2R)-pyrrolidin-2-ylmethanol
• 别名: (R)-α,α-双[3,5-双(三氟甲基)苯基]-2-吡咯烷甲醇; (R)-2-{双[3,5-双(三氟甲基)苯基]羟甲基}吡咯烷; (R)-2-{Bis[3,5-bis(trifluoromethyl)phenyl]hydroxymethyl}pyrrolidine; (R)-α,α-Bis[3,5-bis(trifluoromethyl)phenyl]-2-pyrrolidinemethanol

登记号

• CAS号: 948595-00-4
• MDL号: MFCD10566975
• PubChem SID: 162234827
• PubChem CID: 71310462

理论计算性质

• Acid pKa: 12.654326
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1608706
• LogD (pH = 7.4): 3.7272615
• Log P: 6.3877406
• 摩尔折射率: 101.0777 cm^3
• 极化性: 35.985218 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 113-117 °C

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥99.0%; ≥99.0% (HPLC)
• 光学纯度: ee: ≥99.0% (HPLC)
• Empirical Formula (Hill Notation): C21H15F12NO

详细说明

Sigma Aldrich - 671746

包装
1 g in glass bottle