benzoic acid amine

• ChemBase ID: 105741
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: N.OC(=O)c1ccccc1
• Canonical SMILES: OC(=O)c1ccccc1.N
• 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: benzoic acid amine
• IUPAC Traditional name: benzoic acid amine
• Synonyms: Benzoic acid ammonium salt; Ammonium benzoate; BENZOIC ACID AMMONIUM SALT; 苯甲酸 铵盐; 苯甲酸铵

Database IDs

• CAS Number: 1863-63-4
• EC Number: 217-468-9
• MDL Number: MFCD00013069
• Beilstein Number: 3634518
• PubChem SID: 162092635; 24846392; 24851045
• PubChem CID: 10920587

CALCULATED PROPERTIES

• Acid pKa: 4.0752335
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.19342963
• LogD (pH = 7.4): -1.4835135
• Log P: 1.6308287
• Molar Refractivity: 33.3142 cm^3
• Polarizability: 12.654471 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-198 °C (dec.)(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• RTECS: DG3378000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: 22-36/37/38; R:22-58
• Safety Statements: 26-36; S:36/37/39-61
• Emergency Response Guidebook(ERG) Number: 171
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0%; 98%
• Grade: puriss. p.a.
• Cation Traces: Ca: ≤10 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; K: ≤50 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Na: ≤50 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• Antion Traces: chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤50 mg/kg
• Linear Formula: C6H5COONH4

DETAILS

MP Biomedicals - 02193901

Ammonium Salt

Sigma Aldrich - 183334

Packaging
1 kg in poly bottle
250 g in poly bottle