2,2-dimethylpropanenitrile

• ChemBase编号: 91082
• 分子式: C5H9N
• 平均质量: 83.13166
• 单一同位素质量: 83.07349929
• SMILES: N#CC(C)(C)C
• Canonical SMILES: N#CC(C)(C)C
• InChI: InChI=1S/C5H9N/c1-5(2,3)4-6/h1-3H3
• InChIKey: JAMNHZBIQDNHMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethylpropanenitrile
• IUPAC传统名: pivalonitrile
• 别名: 新戊腈; 氰化叔丁烷; 三甲基乙腈; 新戊腈; Trimethylacetonitrile; 2,2-Dimethylpropionitrile; Pivalonitrile; 2,2-Dimethylpropanenitrile 98%; tert-BUTYL CYANIDE; tert-Butyl cyanide; tert-Cyanobutane; 2-Cyano-2-methylpropane; Pivalonitrile; tert-Butyl cyanide; Trimethylacetonitrile; Pivalonitrile

登记号

• CAS号: 630-18-2
• EC号: 211-133-0
• MDL号: MFCD00001847
• Beilstein号: 1361449
• PubChem SID: 24900438; 162077786
• PubChem CID: 12416
• Chemspider ID: 11909
• 维基百科标题: Pivalonitrile

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.6341395
• LogD (pH = 7.4): 1.6341395
• Log P: 1.6341395
• 摩尔折射率: 25.3254 cm^3
• 极化性: 9.781499 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

• 外观: Colourless liquid
• 熔点: 15 - 16°C; 15.50°C (288.65K); 15-16 °C(lit.); 15-16°C; 16-18°C
• 沸点: 105-106 °C(lit.); 105-106°C; 105-106°C; 66.85 - 126.85°C (340 - 400 K)
• 闪点: 39.2 °F; 4 °C; 4°C; 4°C(39°F)
• 密度: 0.752; 0.752 g/mL at 25 °C(lit.); 0.757; 752 mg mL^-1
• 折射率: 1.377; n20/D 1.377(lit.); n20/D 1.378
• 疏水性(logP): 0.843
• 热容: 179.37 J K^-1 mol^-1
• 标准摩尔燃烧焓 (ΔcH^o298): -3.2146–-3.2132 MJ mol^-1
• 标准摩尔生成焓 (ΔfH^o298): -39.9 kJ mol^-1
• 标准摩尔熵 (S^o298): 232.00 J K^-1 mol^-1

安全信息

• 保存注意事项: Highly Flammable/Toxic/Harmful/Irritant/Lachrymatory
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 有毒(Toxic) (T); X
• 联合国危险货物编号: 1993; UN3273
• 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; II
• 危险公开号: 11-20/21/22-36/37/38; 11-23/24/25; R11, R23/24/25
• 安全公开号: 16-36/37/39-45; 26-36/37; S16, S36/37/39, S45
• TSCA收录: 是
• GHS危险品标识: GHS flame; GHS skull and crossbones; GHS02; GHS06
• GHS警示词: DANGER; Danger
• GHS危险声明: 225, 301, 311, 331; H225-H301-H311-H331; H225-H301-H311-H331-H315-H319-H335
• GHS警示性声明: 210, 261, 280, 301+310, 311; P210-P261-P280-P301 + P310-P311; P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A
• 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
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥97.0% (GC); 95%; 98%; 98+%
• 级别: purum
• 线性分子式: (CH3)3CCN

详细说明

MP Biomedicals - 05209707

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T72001

包装
25, 100 g in glass bottle

参考文献

• For in situ reaction with vinyl triflates in the synthesis of sterically hindered 2,4,6-trisubstituted pyrimidines, see: Synthesis, 881 (1990); for reaction scheme, see Trifluoromethanesulfonic acid, A10173.