3-amino-4-bromobenzoic acid

• ChemBase ID: 80507
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: OC(=O)c1cc(c(cc1)Br)N
• Canonical SMILES: OC(=O)c1ccc(c(c1)N)Br
• InChI: InChI=1S/C7H6BrNO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H,10,11)
• InChIKey: TZFJADFQEBASQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-bromobenzoic acid
• IUPAC Traditional name: 3-amino-4-bromobenzoic acid
• Synonyms: 3-Amino-4-bromobenzoic acid; 3-Amino-4-bromobenzoic acid; 3-氨基-4-溴苯甲酸

Database IDs

• CAS Number: 2840-29-1
• MDL Number: MFCD00579106
• PubChem SID: 162067627
• PubChem CID: 3418752

CALCULATED PROPERTIES

• Acid pKa: 4.735633
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.73452306
• LogD (pH = 7.4): -1.0422281
• Log P: 1.5706553
• Molar Refractivity: 45.6374 cm^3
• Polarizability: 16.780367 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 230°C; 226-230 °C; 226-230°C
• Hydrophobicity(logP): 2.018

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37; 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 686433

Packaging
5, 25 g in glass bottle