2-bromo-4-chlorobenzoic acid

• ChemBase ID: 6823
• Molecular Formular: C7H4BrClO2
• Molecular Mass: 235.46246
• Monoisotopic Mass: 233.90831905
• SMILES: c1c(cc(c(c1)C(=O)O)Br)Cl
• Canonical SMILES: Clc1ccc(c(c1)Br)C(=O)O
• InChI: InChI=1S/C7H4BrClO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,(H,10,11)
• InChIKey: USMQLFCVCDEXAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-chlorobenzoic acid
• IUPAC Traditional name: 2-bromo-4-chlorobenzoic acid
• Synonyms: 2-Bromo-4-chlorobenzoic acid; 2-Bromo-4-chlorobenzoic acid; 2-溴-4-氯苯甲酸

Database IDs

• CAS Number: 936-08-3
• MDL Number: MFCD00672930
• PubChem SID: 24885617; 160970130
• PubChem CID: 33126

CALCULATED PROPERTIES

• Acid pKa: 3.2476664
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.77122754
• LogD (pH = 7.4): -0.43304437
• Log P: 3.003626
• Molar Refractivity: 45.7418 cm^3
• Polarizability: 17.60076 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-161 °C; 157-161°C; 159-161°C
• Hydrophobicity(logP): 2.91

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Nature polluting (N); X; Irritant (Xi)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 22-36/37/38; 22-36/37/38-50
• Safety Statements: 26-36/37-60; 26-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335-H400; H302-H315-H319-H335
• GHS Precautionary statements: P261-P273-P301 + P310-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 97%
• Linear Formula: ClC6H3(Br)CO2H

DETAILS

Sigma Aldrich - 681113

Packaging
5 g in glass bottle