3-amino-2-bromobenzoic acid

• ChemBase ID: 78274
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: O=C(c1c(c(ccc1)N)Br)O
• Canonical SMILES: OC(=O)c1cccc(c1Br)N
• InChI: InChI=1S/C7H6BrNO2/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3H,9H2,(H,10,11)
• InChIKey: PAGROCHVTXMVTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-bromobenzoic acid
• IUPAC Traditional name: 3-amino-2-bromobenzoic acid
• Synonyms: 3-Amino-2-bromobenzoic acid; 2-Bromo-3-carboxyaniline; 3-Amino-2-bromobenzoic acid

Database IDs

• CAS Number: 168899-61-4
• MDL Number: MFCD07786957
• PubChem SID: 162043058
• PubChem CID: 21901203

CALCULATED PROPERTIES

• Acid pKa: 3.969106
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.006785555
• LogD (pH = 7.4): -1.6195763
• Log P: 1.4452281
• Molar Refractivity: 45.6374 cm^3
• Polarizability: 16.783285 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-158 °C

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: nwg
• 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
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C7H6BrNO2

DETAILS

Sigma Aldrich - 724920

Packaging
500 mg in glass bottle