3-carboxyanilinium chloride

• ChemBase ID: 302083
• Molecular Formular: C7H7ClNO2
• Molecular Mass: 172.58898
• Monoisotopic Mass: 172.01653115
• SMILES: c1cc(cc(c1)[NH2+])C(=O)O.[Cl-]
• Canonical SMILES: OC(=O)c1cccc(c1)[NH2+].[Cl-]
• InChI: InChI=1S/C7H7NO2.ClH/c8-6-3-1-2-5(4-6)7(9)10;/h1-4H,8H2,(H,9,10);1H
• InChIKey: PTTMMENRLMBXGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carboxyanilinium chloride
• IUPAC Traditional name: 3-carboxyanilinium chloride
• Synonyms: 3-Aminobenzoic acid hydrochloride; 3-氨基苯甲酸 盐酸盐

Database IDs

• CAS Number: 15151-51-6
• EC Number: 239-212-5
• MDL Number: MFCD00012973
• Beilstein Number: 3695285

CALCULATED PROPERTIES

• Acid pKa: 4.8108335
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.011864637
• LogD (pH = 7.4): -1.780508
• Log P: 0.63081527
• Molar Refractivity: 48.2454 cm^3
• Polarizability: 14.09846 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 286°C dec.

Safety Information

• Storage Warning: Light Sensitive
• RTECS: DG1225000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%