ammonium carbamate

• ChemBase ID: 130272
• Molecular Formular: CH6N2O2
• Molecular Mass: 78.07054
• Monoisotopic Mass: 78.04292744
• SMILES: [O-]C(=O)N.[NH4+]
• Canonical SMILES: [O-]C(=O)N.[NH4+]
• InChI: InChI=1S/CH3NO2.H3N/c2-1(3)4;/h2H2,(H,3,4);1H3
• InChIKey: BVCZEBOGSOYJJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ammonium carbamate
• IUPAC Traditional name: ammonium carbamate
• Synonyms: Carbamic acid ammonium salt; Ammonium carbamate; ammonium aminoformate; carbamic acid ammoniate; carbamic acid ammonium sale; carbamic acid monoammonium salt; Ammonium carbamate; 氨基甲酸铵

Database IDs

• CAS Number: 1111-78-0
• EC Number: 214-185-2
• MDL Number: MFCD00013010
• Beilstein Number: 3914091
• Merck Index: 14507
• PubChem SID: 162224551
• PubChem CID: 517232
• Chemspider ID: 451267
• Gmelin ID: 14637 (G)
• Wikipedia Title: Ammonium_carbamate

CALCULATED PROPERTIES

• Acid pKa: 3.9193795
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1439128
• LogD (pH = 7.4): -3.7603624
• Log P: -0.55689126
• Molar Refractivity: 22.1575 cm^3
• Polarizability: 4.313745 Å^3
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Freely soluble in water. Soluble in alcohol; Soluble in alcohol
• Apperance: Colorless, rhombic crystals; Powder
• Melting Point: 152 °C; 60°C subl.
• Boiling Point: 251 °C at 760 mmHg
• Flash Point: 105.6 °C
• Density: 1.38 g/cm3 (20 °C); 1.6
• Vapor Pressure: 492 mmHg(51 °C)
• Partition Coefficient: -0.47 in octanol/water

Safety Information

• RTECS: EY8575000
• European Hazard Symbols: X
• UN Number: 9083
• Risk Statements: 22; R22, R23, R24, R34, R36, R38
• Safety Statements: 36-60; R
• TSCA Listed: 是
• GHS Pictograms: GHS exclamation mark; GHS07
• GHS Signal Word: WARNING
• Main Hazard: Harmful if ingested, harmful to aquatic life, harmful if inhaled, respiatory tract irritation, skin irritation, eye irritation
• NFPA704:
  

  0

  1

  0
• LD50: 1,470 mg/kg in a rat
• GHS Hazard statements: H302
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A

Product Information

• Purity: 95+%; 98%