2-amino-6-bromobenzoic acid

• ChemBase ID: 61416
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: C(=O)(c1c(cccc1N)Br)O
• Canonical SMILES: OC(=O)c1c(N)cccc1Br
• InChI: InChI=1S/C7H6BrNO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,9H2,(H,10,11)
• InChIKey: BNQPROAXWQCNKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-bromobenzoic acid
• IUPAC Traditional name: 2-amino-6-bromobenzoic acid
• Synonyms: 2-Amino-6-bromobenzoic acid; 2-Amino-6-bromobenzoic acid; 3-Bromo-2-carboxyaniline; 6-Bromoanthranilic acid; 2-Amino-6-bromobenzoic acid 97%; 2-氨基-6-溴苯甲酸

Database IDs

• CAS Number: 20776-48-1
• MDL Number: MFCD03618455
• PubChem SID: 162027157
• PubChem CID: 10560649

CALCULATED PROPERTIES

• Acid pKa: 4.139309
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6380799
• LogD (pH = 7.4): -0.97661567
• Log P: 2.2206554
• Molar Refractivity: 45.6374 cm^3
• Polarizability: 16.780079 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-135°C; 134-137°C

Safety Information

• Storage Warning: IRRITANT; Irritant; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 96%; 97%; 98%