2-hydroxy-2-methylpropanenitrile

• ChemBase编号: 1958
• 分子式: C4H7NO
• 平均质量: 85.10448
• 单一同位素质量: 85.05276385
• SMILES: CC(C)(O)C#N
• Canonical SMILES: N#CC(O)(C)C
• InChI: InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3
• InChIKey: MWFMGBPGAXYFAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-2-methylpropanenitrile
• IUPAC传统名: acetone cyanohydrin
• 别名: α-羟基异丁腈; 2-羟基异丁腈; 丙酮氰醇; 2-hydroxy-2-methylpropanenitrile; Acetone Cyanohydrin; α-HYDROXYISOBUTYRONITRILE; α-Hydroxyisobutyronitrile; 2-Hydroxyisobutyronitrile; Acetone cyanohydrin

登记号

• CAS号: 75-86-5
• EC号: 200-909-4
• MDL号: MFCD00004455
• Beilstein号: 605391
• PubChem SID: 24844886; 24890489; 160965413; 46505571
• PubChem CID: 6406
• CHEBI ID: 15348
• Chemspider ID: 6166
• DrugBank ID: DB02203
• KEGG ID: C02659
• 医学主题词(MeSH): acetone+cyanohydrin
• 维基百科标题: Acetone_cyanohydrin

理论计算性质

JChem

• Acid pKa: 12.761321
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.01888521
• LogD (pH = 7.4): 0.018883346
• Log P: 0.018885234
• 摩尔折射率: 22.5324 cm^3
• 极化性: 8.581248 Å^3
• 极化表面积: 44.02 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.29
• LOG S: -0.52
• 溶解度: 2.60e+01 g/l

分子性质

理化性质

• 溶解度: 1000 mg/mL [SMILEY,RA (1981)]
• 外观: Colourless liquid
• 熔点: -19 °C(lit.); -20°C; -21.25°C (251.9K)
• 沸点: 82 °C/23 mmHg(lit.); 95°C
• 闪点: 167 °F; 75 °C
• 密度: 0.932 g/ml; 0.932 g/mL at 25 °C(lit.); 932 mg mL^-1
• 折射率: 1.399; n20/D 1.399(lit.); n20/D 1.401
• 蒸汽压: 0.3 psi ( 20 °C); 2 kPa (at 20 °C)
• 标准摩尔燃烧焓 (ΔcH^o298): -2.4514–-2.4498 MJ mol^-1
• 标准摩尔生成焓 (ΔfH^o298): -121.7–-120.1 kJ mol^-1

安全信息

• RTECS编号: OD9275000
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 剧毒(Highly toxic) (T+)
• 联合国危险货物编号: 1541
• 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: 26/27/28-50/53; R:26/27/28-50; R26/27/28, R50
• 安全公开号: 7/9-27-45-60-61; S:27-45-60-61-7/9; S1/2, S27, S45
• 欧盟危险品索引: 608-004-00-X
• GHS危险品标识: GHS environment; GHS skull and crossbones; GHS06; GHS09
• GHS警示词: DANGER; Danger
• NFPA704:
  

  1

  4

  2
• 半数致死量: 15.8 mg kg^-1 (dermal, rabbit); 18.65 mg kg^-1 (oral, rat)
• 爆炸极限: 11 %
• GHS危险声明: 300, 310, 330, 410; H300-H310-H330-H410
• GHS警示性声明: 260, 273, 280, 284, 301+310; P260-P264-P273-P280-P284-P301 + P310
• 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 1541 6.1/PG 1

产品相关信息

• 纯度: ≥94% (T); 99%
• 级别: technical
• 其他组分: H3PO4 as stabilizer (Europe); sulfuric acid as stabilizer (US)
• 线性分子式: (CH3)2C(OH)CN

详细说明

MP Biomedicals - 05205577

MP Biomedicals Rare Chemical collection

DrugBank - DB02203

Drug information: experimental

Sigma Aldrich - A10000

包装
5, 100, 500 g in glass bottle

Sigma Aldrich - 00591

Caution
储存时可能变浑浊