cyclopentanecarbonitrile

• ChemBase编号: 149301
• 分子式: C6H9N
• 平均质量: 95.14236
• 单一同位素质量: 95.07349929
• SMILES: C1CCC(C1)C#N
• Canonical SMILES: N#CC1CCCC1
• InChI: InChI=1S/C6H9N/c7-5-6-3-1-2-4-6/h6H,1-4H2
• InChIKey: SVPZJHKVRMRREG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclopentanecarbonitrile
• IUPAC传统名: cyclopentanecarbonitrile
• 别名: 氰基环戊烷; 环戊烷甲腈; 环戊腈; Cyanocyclopentane; Cyclopentyl cyanide; Cyclopentanecarbonitrile; cyclopentanecarbonitrile; Cyclopentanecarbonitrile; 1-Cyanocyclopentane; Cyclopentanenitrile; Cyclopentyl Nitrile; Cyanocyclopentane

登记号

• CAS号: 4254-02-8
• EC号: 224-229-2
• MDL号: MFCD00013741
• Beilstein号: 1098717
• PubChem SID: 24857901; 162243469; 24862658
• PubChem CID: 77935

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.5035367
• LogD (pH = 7.4): 1.5035367
• Log P: 1.5035367
• 摩尔折射率: 28.2242 cm^3
• 极化性: 10.893077 Å^3
• 极化表面积: 23.79 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: -76 °C(lit.); -76°C; -77 - -76°C
• 沸点: 67-68 °C/10 mmHg(lit.); 67-68°C/10mm
• 闪点: 132.8 °F; 56 °C; 56°C(133°F)
• 密度: 0.912; 0.912 g/mL at 25 °C(lit.)
• 折射率: 1.4410; n20/D 1.441(lit.); n20/D 1.442
• 疏水性(logP): 1.078

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T); X
• 联合国危险货物编号: 1992; UN1992
• 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): 3; III
• 危险公开号: 20/21/22-36/37/38; 25-36/37/38
• 安全公开号: 26-45; 9-23-26-36/37-60
• TSCA收录: 否
• GHS危险品标识: GHS02; GHS06
• GHS警示词: Danger
• GHS危险声明: H226-H301-H315-H319-H335; H331-H302-H312-H315-H319-H335-H226
• GHS警示性声明: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P301 + P310-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 1992 3/PG 3

产品相关信息

• 纯度: ≥97.0% (GC); 95%; 98%
• 级别: purum
• 线性分子式: C5H9CN

详细说明

Sigma Aldrich - 366471

包装
10 g in glass bottle

Toronto Research Chemicals - C962650

Cyano substituted cyclopentane which can be converted into cyanohydrin glucosides by Passiflora morifolia and Turnera angustifolia.

参考文献

• Jaroszewski, J.W. et al.: Phytochem., 42, 649 (1996)