5-amino-2-bromobenzoic acid

• ChemBase ID: 68704
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: C(=O)(c1c(ccc(c1)N)Br)O
• Canonical SMILES: Nc1ccc(c(c1)C(=O)O)Br
• InChI: InChI=1S/C7H6BrNO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,9H2,(H,10,11)
• InChIKey: FEXDUVBQBNYSQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-bromobenzoic acid
• IUPAC Traditional name: 5-amino-2-bromobenzoic acid
• Synonyms: 5-Amino-2-bromobenzoic acid; 4-Bromo-3-carboxyaniline; 5-Amino-2-bromobenzoic acid; 5-氨基-2-溴苯甲酸

Database IDs

• CAS Number: 2840-02-0
• MDL Number: MFCD07368968
• PubChem SID: 162034434
• PubChem CID: 2769624

CALCULATED PROPERTIES

• Acid pKa: 4.037091
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.0084931115
• LogD (pH = 7.4): -1.6175046
• Log P: 1.2730634
• Molar Refractivity: 45.6374 cm^3
• Polarizability: 16.778765 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 179°C; 171-179 °C; 171-179°C; 171-179°C
• Hydrophobicity(logP): 1.318

Safety Information

• Storage Warning: IRRITANT; Toxic
• European Hazard Symbols: X; 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: 26-36/37; 26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

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

DETAILS

Sigma Aldrich - 668036

Packaging
5, 25 g in glass bottle