3-[3,5-bis(trifluoromethyl)phenyl]-1-{3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxynaphthalen-1-yl}naphthalen-2-ol

• ChemBase编号: 140831
• 分子式: C36H18F12O2
• 平均质量: 710.5077584
• 单一同位素质量: 710.11151846
• SMILES: c1ccc2c(c1)cc(c(c2c1c2ccccc2cc(c1O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: Oc1c(cc2c(c1c1c(O)c(cc3c1cccc3)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)cccc2)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C36H18F12O2/c37-33(38,39)21-9-19(10-22(15-21)34(40,41)42)27-13-17-5-1-3-7-25(17)29(31(27)49)30-26-8-4-2-6-18(26)14-28(32(30)50)20-11-23(35(43,44)45)16-24(12-20)36(46,47)48/h1-16,49-50H
• InChIKey: PGXMYJSTCAQJBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3,5-bis(trifluoromethyl)phenyl]-1-{3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxynaphthalen-1-yl}naphthalen-2-ol
• IUPAC传统名: 3-[3,5-bis(trifluoromethyl)phenyl]-1-{3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxynaphthalen-1-yl}naphthalen-2-ol
• 别名: (1S)-3,3′-双[3,5-双(三氟甲基)苯基]1,1′-联萘-2,2′-二醇; (S)-(-)-3-3′-双(3,5-双(三氟甲基)苯基)-1,1′-二-2-萘酚; (R)-(+)-3,3′-双(3,5-双(三氟甲基)苯基)-1,1′-二-2-萘酚; (1S)-3,3′-Bis[3,5-bis(trifluoromethyl)phenyl]1,1′-binaphthalene-2,2′-diol; (S)-(-)-3-3′-Bis(3,5-bis(trifluoromethyl)phenyl)-1,1′-bi-2-naphthol; (R)-(+)-3,3′-Bis(3,5-bis(trifluoromethyl)phenyl)-1,1′-bi-2-naphthol

登记号

• CAS号: 849939-13-5; 756491-54-0
• MDL号: MFCD08689862
• PubChem SID: 162235069; 24885640; 24885224
• PubChem CID: 11664821

理论计算性质

• Acid pKa: 8.629827
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 11.797819
• LogD (pH = 7.4): 11.773257
• Log P: 11.798139
• 摩尔折射率: 162.2236 cm^3
• 极化性: 63.32134 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 215-219 °C; 216-220 °C
• 比旋光度: [α]22/D 45°, c = 1 in chloroform; [α]22/D -56°, c = 1 in chloroform

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36; 36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335; H319
• GHS警示性声明: P261-P305 + P351 + P338; P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95%
• Empirical Formula (Hill Notation): C36H18F12O2

详细说明

Sigma Aldrich - 674591

Application
手性布朗斯特酸 (680184) 前体，用于催化不对称氮杂 Diels-Alder 反应，生成双环内酰胺。1该手性联萘酚的稀土金属配合物可催化氨基烯烃的分子内氢胺化反应，生成手性吡咯烷类。2
包装
100 mg in glass bottle

Sigma Aldrich - 681539

包装
100 mg in glass bottle