(1s,5s)-9-[(1S,2R,3S,5S)-2-[2-(benzyloxy)ethyl]-6,6-dimethylbicyclo[3.1.1]heptan-3-yl]-9-borabicyclo[3.3.1]nonane

• ChemBase编号: 138288
• 分子式: C26H39BO
• 平均质量: 378.39826
• 单一同位素质量: 378.30939627
• SMILES: B1([C@H]2CCC[C@@H]1CCC2)[C@@H]1[C@@H]([C@H]2C([C@@H](C1)C2)(C)C)CCOCc1ccccc1
• Canonical SMILES: CC1(C)[C@H]2C[C@@H]([C@@H]([C@@H]1C2)CCOCc1ccccc1)B1[C@@H]2CCC[C@H]1CCC2
• InChI: InChI=1S/C26H39BO/c1-26(2)20-16-24(26)23(14-15-28-18-19-8-4-3-5-9-19)25(17-20)27-21-10-6-11-22(27)13-7-12-21/h3-5,8-9,20-25H,6-7,10-18H2,1-2H3/t20-,21-,22+,23+,24+,25+/m1/s1
• InChIKey: OTFFBHKQLFFQNX-FLEOUKIISA-N

名称和登记号

名称

• IUPAC标准名: (1s,5s)-9-[(1S,2R,3S,5S)-2-[2-(benzyloxy)ethyl]-6,6-dimethylbicyclo[3.1.1]heptan-3-yl]-9-borabicyclo[3.3.1]nonane
• IUPAC传统名: (1s,5s)-9-[(1S,2R,3S,5S)-2-[2-(benzyloxy)ethyl]-6,6-dimethylbicyclo[3.1.1]heptan-3-yl]-9-borabicyclo[3.3.1]nonane
• 别名: 9-BBN-诺卜醇苄基醚加合物 (0.5M)，溶于四氢呋喃 溶液; 9-BBN-nopol benzyl ether adduct, 0.5M in tetrahydrofuran solution; NB-Enantrane™

登记号

• CAS号: 81971-15-5
• MDL号: MFCD00151647
• PubChem SID: 162232545; 24856354
• PubChem CID: 12808887

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 7.3807
• LogD (pH = 7.4): 7.3807
• Log P: 7.3807
• 摩尔折射率: 112.8169 cm^3
• 极化性: 47.00568 Å^3
• 极化表面积: 9.23 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

• 闪点: 1.4 °F; -17 °C
• 密度: 0.911 g/mL at 25 °C(lit.)

安全信息

• 欧盟危险性物质标志: 易燃性(Flammable) (F); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1993
• 德国WGK号: 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 11-19-22-36/37/38
• 安全公开号: 16-26-27-36/37/39
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Danger
• GHS危险声明: H225-H302-H315-H319-H335
• GHS警示性声明: P210-P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2
• 欧盟补充危害声明: May form explosive peroxides.

产品相关信息

• 浓度: 0.5 M in THF
• Empirical Formula (Hill Notation): C26H39BO

详细说明

Sigma Aldrich - 270105

法律信息
NB-Enantrane 商标 Sigma-Aldrich Co. LLC