(1S,4R)-3,3-bis(trifluoromethyl)bicyclo[2.2.1]heptane-2,2-dicarbonitrile

• ChemBase编号: 155594
• 分子式: C11H8F6N2
• 平均质量: 282.1850392
• 单一同位素质量: 282.05916759
• SMILES: C1C[C@@H]2C[C@H]1C(C2(C(F)(F)F)C(F)(F)F)(C#N)C#N
• Canonical SMILES: N#CC1(C#N)[C@H]2CC[C@@H](C1(C(F)(F)F)C(F)(F)F)C2
• InChI: InChI=1S/C11H8F6N2/c12-10(13,14)9(11(15,16)17)7-2-1-6(3-7)8(9,4-18)5-19/h6-7H,1-3H2/t6-,7+/m0/s1
• InChIKey: MUIBMWREADMFQF-NKWVEPMBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4R)-3,3-bis(trifluoromethyl)bicyclo[2.2.1]heptane-2,2-dicarbonitrile
• IUPAC传统名: (1S,4R)-3,3-bis(trifluoromethyl)bicyclo[2.2.1]heptane-2,2-dicarbonitrile
• 别名: Flucybene

登记号

• CAS号: 3289-22-3
• MDL号: MFCD00236475
• PubChem SID: 162249732
• PubChem CID: 71312163

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7354252
• LogD (pH = 7.4): 2.7354252
• Log P: 2.7354252
• 摩尔折射率: 51.6054 cm^3
• 极化性: 18.55983 Å^3
• 极化表面积: 47.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: solid

安全信息

• 欧盟危险性物质标志: 剧毒(Highly toxic) (T+)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 1
• 危险公开号: 28
• 安全公开号: 53-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H300
• GHS警示性声明: P264-P301 + P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 1

产品相关信息

• 纯度: ≥95% (NMR)
• Empirical Formula (Hill Notation): C11H6F6N2

详细说明

Sigma Aldrich - F6551

Biochem/physiol Actions
A potent non-competitive GABA antagonist in mammals, molluscs and insects; convulsant.