acetamide

• ChemBase ID: 2457
• Molecular Formular: C2H5NO
• Molecular Mass: 59.0672
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: acetamide
• IUPAC Traditional name: acetamide
• Synonyms: Acetamide; Ethanamide; Acetamide 99%; Amide C2; Acetic Acid Amide; Acetamide; C2 酰胺; 乙酰胺

Database IDs

• CAS Number: 60-35-5
• EC Number: 200-473-5
• MDL Number: MFCD00008023
• Beilstein Number: 1071207
• Merck Index: 1443
• PubChem SID: 24849056; 24886827; 46506510; 160965908; 24278222; 24844979
• PubChem CID: 178
• CHEBI ID: 27856
• CHEMBL: 16081
• Chemspider ID: 173
• DrugBank ID: DB02736
• KEGG ID: C06244
• Unique Ingredient Identifier: 8XOE1JSO29
• Wikipedia Title: Acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.745129
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0302883
• LogD (pH = 7.4): -1.0302883
• Log P: -1.0302883
• Molar Refractivity: 14.4659 cm^3
• Polarizability: 5.658248 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.1
• LOG S: 0.8
• Solubility (Water): 3.69e+02 g/l

PROPERTIES

Physical Property

• Solubility: 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
• Apperance: Cryst.; sublimed
• Melting Point: 76-81°C; 78-80 °C(lit.); 78-80°C; 78-82 °C; 79 - 81°C; 81; 81°C
• Boiling Point: 220-222°C; 221 °C(lit.); 221°C; 221.2°C; 222°C
• Density: 1.159; 1.159 g/ml; 1.16 g/cm3
• Vapor Pressure: 1 mmHg ( 65 °C); 10 mm Hg at 105 °C
• Hydrophobicity(logP): -1.26 [HANSCH,C ET AL. (1995)]

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate, Store Under Nitrogen
• Storage Warning: Harmful/Carcinogenic/Hygroscopic/Moisture Sensitive/Store under Argon
• RTECS: AB4025000
• European Hazard Symbols: Carc3; Nature polluting (N); X; Harmful (Xn)
• UN Number: 3077
• German water hazard class: 1
• Hazard Class: 9
• Packing Group: 3; III
• Australian Hazchem: 2X
• Risk Statements: 40; R:40; R:40-58; R40
• Safety Statements: 36/37; S:36/37; S:36/37-61; S2 S36/37
• EU Classification: M7
• EU Hazard Identification Number: 13
• Emergency Response Guidebook(ERG) Number: 171
• TSCA Listed: 是
• EU Index: 616-022-00-4
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• NFPA704:
  

  1

  3

  1
• GHS Hazard statements: H351
• GHS Precautionary statements: P280H; P281
• Personal Protective Equipment: 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

Pharmacology Properties

• Gene Information: rat ... Ggt1(116568)

Product Information

• Purity: ~99% (GC); ≥98%; ≥98.0% (GC); ≥99.0% (GC); 98%; 99%
• Grade: zone-refined
• Purified By: sublimation
• Linear Formula: CH3CONH2

DETAILS

MP Biomedicals - 05204619

MP Biomedicals Rare Chemical collection

DrugBank - DB02736

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

Sigma Aldrich - 150703

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 695122

Packaging
1, 5 g in glass bottle

Sigma Aldrich - A0500

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

REFERENCES

• 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.