2-amino-4-bromobenzoic acid

• ChemBase ID: 52890
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: c1cc(c(cc1Br)N)C(=O)O
• Canonical SMILES: Brc1ccc(c(c1)N)C(=O)O
• InChI: InChI=1S/C7H6BrNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)
• InChIKey: BNNICQAVXPXQAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-bromobenzoic acid
• IUPAC Traditional name: 2-amino-4-bromobenzoic acid
• Synonyms: 2-Amino-4-bromobenzoic acid; 2-Amino-4-bromobenzoic acid; 5-Bromo-2-carboxyaniline; 4-Bromoanthranilic acid; 2-氨基-4-溴苯甲酸

Database IDs

• CAS Number: 20776-50-5
• EC Number: 244-025-7
• MDL Number: MFCD03618454
• PubChem SID: 24884697; 162057653
• PubChem CID: 88691

CALCULATED PROPERTIES

• Acid pKa: 4.724331
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3470687
• LogD (pH = 7.4): -0.4264635
• Log P: 2.2206554
• Molar Refractivity: 45.6374 cm^3
• Polarizability: 16.777214 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C; 230-234 °C; 230-234°C
• Partition Coefficient: 1.744
• Hydrophobicity(logP): 2.198

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Light Sensitive
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22
• Safety Statements: 36/37
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319
• GHS Precautionary statements: 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%; 95+%; 97%
• Linear Formula: (H2N)C6H3(Br)CO2H

DETAILS

Sigma Aldrich - 664863

Packaging
1, 5 g in glass bottle