acetamide

• ChemBase编号: 2457
• 分子式: C2H5NO
• 平均质量: 59.0672
• 单一同位素质量: 59.03711379
• SMILES: CC(=O)N
• Canonical SMILES: CC(=O)N
• InChI: InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)
• InChIKey: DLFVBJFMPXGRIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: acetamide
• IUPAC传统名: acetamide
• 别名: C2 酰胺; 乙酰胺; Acetamide; Ethanamide; Acetamide 99%; Amide C2; Acetic Acid Amide; Acetamide

登记号

• CAS号: 60-35-5
• EC号: 200-473-5
• MDL号: MFCD00008023
• Beilstein号: 1071207
• 默克索引号: 1443
• PubChem SID: 24849056; 24886827; 24278222; 24844979; 46506510; 160965908
• PubChem CID: 178
• CHEBI ID: 27856
• CHEMBL: 16081
• Chemspider ID: 173
• DrugBank ID: DB02736
• KEGG ID: C06244
• 美国药典/FDA物质标识码: 8XOE1JSO29
• 维基百科标题: Acetamide

理论计算性质

JChem

• Acid pKa: 16.745129
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -1.0302883
• LogD (pH = 7.4): -1.0302883
• Log P: -1.0302883
• 摩尔折射率: 14.4659 cm^3
• 极化性: 5.658248 Å^3
• 极化表面积: 43.09 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: -1.1
• LOG S: 0.8
• 溶解度: 3.69e+02 g/l

分子性质

理化性质

• 溶解度: 2000 g L^-1 in water; 2250 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]; ethanol 500 g L^-1; pyridine 166.67 g L^-1; soluble in chloroform, glycerol, benzene
• 外观: Cryst.; sublimed
• 熔点: 76-81°C; 78-80 °C(lit.); 78-80°C; 78-82 °C; 79 - 81°C; 81; 81°C
• 沸点: 220-222°C; 221 °C(lit.); 221°C; 221.2°C; 222°C
• 密度: 1.159; 1.159 g/ml; 1.16 g/cm3
• 蒸汽压: 1 mmHg ( 65 °C); 10 mm Hg at 105 °C
• 疏水性(logP): -1.26 [HANSCH,C ET AL. (1995)]

安全信息

• 保存条件: Room Temperature (15-30°C), Desiccate, Store Under Nitrogen
• 保存注意事项: Harmful/Carcinogenic/Hygroscopic/Moisture Sensitive/Store under Argon
• RTECS编号: AB4025000
• 欧盟危险性物质标志: Carc3; 环境危害性(Nature polluting) (N); X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 3077
• 德国WGK号: 1
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): 3; III
• 澳大利亚Hazchem: 2X
• 危险公开号: 40; R:40; R:40-58; R40
• 安全公开号: 36/37; S:36/37; S:36/37-61; S2 S36/37
• 欧盟危险货物分类: M7
• 欧盟危险识别号(EUHIN): 13
• 美国ERG指导号: 171
• TSCA收录: 是
• 欧盟危险品索引: 616-022-00-4
• GHS危险品标识: GHS08
• GHS警示词: Warning
• NFPA704:
  

  1

  3

  1
• GHS危险声明: H351
• GHS警示性声明: P280H; P281
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, 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 3077 9/PG 3

药理学性质

• 相关基因信息: rat ... Ggt1(116568)

产品相关信息

• 纯度: ~99% (GC); ≥98%; ≥98.0% (GC); ≥99.0% (GC); 98%; 99%
• 级别: zone-refined
• 提纯方法: sublimation
• 线性分子式: CH3CONH2

详细说明

MP Biomedicals - 05204619

MP Biomedicals Rare Chemical collection

DrugBank - DB02736

• Drug Groups: experimental
• External Links: Wikipedia; RxList

Sigma Aldrich - 150703

包装
1, 5 g in glass bottle

Sigma Aldrich - 695122

包装
1, 5 g in glass bottle

Sigma Aldrich - A0500

包装
1 g in poly tube
100, 500 g in poly bottle

参考文献

• Useful additive for brominations of acid-sensitive compounds in non-polar solvents since it forms a stable, insoluble 1:1 complex with HBr: Chem. Ber., 82, 275 (1949).
• For amidocarbonylation in the presence of carbon monoxide and hydrogen in a route to phenylalanine, see Benzyl chloride, A12481.