but-3-enenitrile

• ChemBase编号: 107368
• 分子式: C4H5N
• 平均质量: 67.0892
• 单一同位素质量: 67.04219917
• SMILES: C=CCC#N
• Canonical SMILES: C=CCC#N
• InChI: InChI=1S/C4H5N/c1-2-3-4-5/h2H,1,3H2
• InChIKey: SJNALLRHIVGIBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: but-3-enenitrile
• IUPAC系统名: 3-Butenenitrile
• IUPAC传统名: 3-butenenitrile
• 别名: 3-丁烯腈; 乙烯乙腈; 烯丙基氰; 烯丙基腈; 3-丁烯腈; ALLYL CYANIDE; Pyruvonitrile; Propanenitrile, 2-oxo-; α-Oxopropionitrile; Oxopropionitrile; Oxypropionitrile; Pyruvic acid nitrile; 2-Oxopropionitrile; 2-Oxopropanenitrile; 2-Oxopropiononitrile; 3-Butenenitrile; Vinylacetonitrile; Allyl cyanide; Allyl cyanide; 3-Butenenitrile; but-3-enenitrile

登记号

• CAS号: 109-75-1
• EC号: 203-701-1
• MDL号: MFCD00001962
• Beilstein号: 605352
• 默克索引号: 14290
• PubChem SID: 24847509; 162093207
• PubChem CID: 8009
• Chemspider ID: 13876176
• 维基百科标题: Allyl_cyanide

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.6757197
• LogD (pH = 7.4): 0.6757197
• Log P: 0.6757197
• 摩尔折射率: 20.895 cm^3
• 极化性: 7.6987753 Å^3
• 极化表面积: 23.79 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: colourless liquid; Liquid
• 熔点: -87 - -85°C; -87°C
• 沸点: 116 - 121°C; 116-120 °C(lit.); 116-121 °C(lit.); 118-120°C
• 闪点: 23°C(75°F); 24 °C; 24°C (75.2°F); 75.2 °F
• 自燃点: 851 °F
• 密度: 0.834; 0.834 g/cm^3; 0.834 g/mL at 20 °C(lit.); 0.834 g/mL at 25 °C(lit.)
• 折射率: 1.4050; n20/D 1.405(lit.); n20/D 1.406
• 疏水性(logP): 0.38

安全信息

• RTECS编号: EM8050000
• 欧盟危险性物质标志: 有毒(Toxic) (T); Toxic (T)
• 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: 10-20/21-25-36/37-63; 10-21-23/25-36/38; R:25-27; R10, R21, R23/25, R36/38,
• 安全公开号: 26-36/37/39-45; 26-36/37-45; R; S:28-29-36/37/39-45
• TSCA收录: 是
• GHS危险品标识: GHS flame; GHS skull and crossbones; GHS02; GHS06; GHS08
• GHS警示词: Danger; Danger
• 摄入危害: Toxic if swallowed.
• 吸入危害: May be fatal if inhaled. Causes respiratory tract irritation.
• 眼部危害: Causes eye irritation.
• 皮肤危害: Causes skin irritation.
• 主要危害: Flammable, poison, irritates skin and eyes
• NFPA704:
  

  3

  4

  0
• GHS危险声明: 226; H226-H301 + H331-H312-H315-H319; H301-H331-H312-H319-H335-H226-H361
• GHS警示性声明: 280; P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P280-P301 + P310-P305 + P351 + P338-P311
• 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: ≥98.0% (GC); 90+%; 95%; 98%
• 级别: purum
• 线性分子式: CH2=CHCH2CN

详细说明

MP Biomedicals - 05203455

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 122793

包装
5, 100 g in glass bottle