4-amino-3-bromobenzoic acid

• ChemBase ID: 90861
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: O=C(c1cc(c(cc1)N)Br)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)Br)N
• InChI: InChI=1S/C7H6BrNO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,9H2,(H,10,11)
• InChIKey: BFIVZIVVJNFTIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-bromobenzoic acid
• IUPAC Traditional name: 4-amino-3-bromobenzoic acid
• Synonyms: 4-Amino-3-bromobenzoic acid 97%; 4-Amino-3-bromobenzoic acid; 4-Amino-3-bromobenzoic acid; 4-氨基-3-溴苯甲酸

Database IDs

• CAS Number: 6311-37-1
• MDL Number: MFCD03407439
• PubChem SID: 162077570; 24884640
• PubChem CID: 238935

CALCULATED PROPERTIES

• Acid pKa: 4.6085835
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.62491614
• LogD (pH = 7.4): -1.150969
• Log P: 1.5706553
• Molar Refractivity: 45.6374 cm^3
• Polarizability: 16.779892 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211-215 °C; 211-215°C
• Hydrophobicity(logP): 2.018

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: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 97%
• Linear Formula: H2NC6H3(Br)CO2H

DETAILS

Sigma Aldrich - 663484

Packaging
1, 10 g in glass bottle