3-aminobenzoic acid hydrochloride

• ChemBase ID: 144785
• Molecular Formular: C7H8ClNO2
• Molecular Mass: 173.59692
• Monoisotopic Mass: 173.02435618
• SMILES: c1cc(cc(c1)N)C(=O)O.Cl
• Canonical SMILES: Nc1cccc(c1)C(=O)O.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-aminobenzoic acid hydrochloride
• IUPAC Traditional name: gabaculine hydrochloride
• 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
• PubChem SID: 162238997; 24845992
• PubChem CID: 3084218

CALCULATED PROPERTIES

• Acid pKa: 4.8108335
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.011864637
• LogD (pH = 7.4): -1.780508
• Log P: 0.63081527
• Molar Refractivity: 38.0146 cm^3
• Polarizability: 13.808975 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260-280 °C (dec.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: 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%
• Empirical Formula (Hill Notation): C7H7NO2 · HCl