ammonium benzoate

• ChemBase ID: 111972
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: [NH4+].[O-]C(=O)c1ccccc1
• Canonical SMILES: [O-]C(=O)c1ccccc1.[NH4+]
• InChI: InChI=1S/C7H6O2.H3N/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);1H3
• InChIKey: VWSRWGFGAAKTQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ammonium benzoate
• IUPAC Traditional name: ammonium benzoate
• Synonyms: Benzoic acid ammonium salt; Ammonium benzoate; AMMONIUM BENZOATE; 苯甲酸铵

Database IDs

• CAS Number: 1863-63-4
• EC Number: 217-468-9
• MDL Number: MFCD00013069
• Merck Index: 14496
• PubChem SID: 162097199
• PubChem CID: 15830
• Chemspider ID: 15050
• Unique Ingredient Identifier: AC80WD7GPF
• Wikipedia Title: Ammonium_benzoate

CALCULATED PROPERTIES

• Acid pKa: 4.0752335
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.19342963
• LogD (pH = 7.4): -1.4835135
• Log P: 1.6308287
• Molar Refractivity: 44.1513 cm^3
• Polarizability: 12.569108 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 21.3 g/100 mL (20 °C) ; 83 g/100 mL (100 °C) in water; soluble in methanol ; insoluble in diethyl ether
• Apperance: Crystalline; White solid
• Melting Point: 192-198°C dec.; 198°C
• Flash Point: 110°C(230°F)
• Density: 1.26 g/cm^3

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: DG337800; DG3378000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• Risk Statements: 22-36/38; R:22-58
• Safety Statements: 26-36; S:36/37/39-61
• TSCA Listed: 是
• GHS Pictograms: GHS06
• NFPA704:
  

  1

  2

  2
• LD50: 825 mg/kg, oral (rat)
• GHS Hazard statements: H301-H315-H319
• GHS Precautionary statements: P280-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95+%; 99%

DETAILS

MP Biomedicals - 05222015

MP Biomedicals Rare Chemical collection