2-amino-3-bromobenzoic acid

• ChemBase ID: 67836
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: C(=O)(c1c(c(ccc1)Br)N)O
• Canonical SMILES: OC(=O)c1cccc(c1N)Br
• InChI: InChI=1S/C7H6BrNO2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,9H2,(H,10,11)
• InChIKey: SRIZNTFPBWRGPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-bromobenzoic acid
• IUPAC Traditional name: 2-amino-3-bromobenzoic acid
• Synonyms: 2-Amino-3-bromobenzoic acid; 3-Bromoanthralic acid; 2-Amino-3-bromobenzoic acid 97%; 2-Amino-3-bromo-benzoic acid

Database IDs

• CAS Number: 20776-51-6
• MDL Number: MFCD03618453
• PubChem SID: 162033571
• PubChem CID: 270259

CALCULATED PROPERTIES

• Acid pKa: 4.577807
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2271004
• LogD (pH = 7.4): -0.5438741
• Log P: 2.2206554
• Molar Refractivity: 45.6374 cm^3
• Polarizability: 16.78167 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 2.198

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%