3-amino-5-bromobenzoic acid

• ChemBase ID: 75475
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: O=C(c1cc(cc(c1)Br)N)O
• Canonical SMILES: Nc1cc(Br)cc(c1)C(=O)O
• InChI: InChI=1S/C7H6BrNO2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,9H2,(H,10,11)
• InChIKey: RQSXRGSPGHZKFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-bromobenzoic acid
• IUPAC Traditional name: 3-amino-5-bromobenzoic acid
• Synonyms: 3-amino-5-bromobenzoic acid; 3-Amino-5-bromobenzoic acid 98%; 3-Amino-5-bromobenzoic acid; 3-氨基-5-溴苯甲酸

Database IDs

• CAS Number: 42237-85-4
• MDL Number: MFCD00227745
• PubChem SID: 162040393
• PubChem CID: 11569604

CALCULATED PROPERTIES

• Acid pKa: 4.6366477
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6415651
• LogD (pH = 7.4): -1.1340395
• Log P: 1.5706553
• Molar Refractivity: 45.6374 cm^3
• Polarizability: 16.776281 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 221°C; 217-221 °C
• Hydrophobicity(logP): 1.968

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C7H6BrNO2

DETAILS

Sigma Aldrich - 686425

Packaging
1, 5 g in glass bottle