4-bromo-2-chlorobenzoic acid

• ChemBase ID: 22322
• Molecular Formular: C7H4BrClO2
• Molecular Mass: 235.46246
• Monoisotopic Mass: 233.90831905
• SMILES: C(=O)(c1c(cc(cc1)Br)Cl)O
• Canonical SMILES: Brc1ccc(c(c1)Cl)C(=O)O
• InChI: InChI=1S/C7H4BrClO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)
• InChIKey: JAVZWSOFJKYSDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-chlorobenzoic acid
• IUPAC Traditional name: 4-bromo-2-chlorobenzoic acid
• Synonyms: 4-Bromo-2-chlorobenzoic acid; 2-Chloro-4-bromobenzoic Acid; 4-Bromo-2-chloro-benzoic Acid; 4-Bromo-2-chlorobenzoic acid; 4-溴-2-氯苯甲酸

Database IDs

• CAS Number: 59748-90-2
• EC Number: 261-911-9
• MDL Number: MFCD00040903
• PubChem SID: 160985629; 24884672
• PubChem CID: 108829

CALCULATED PROPERTIES

• Acid pKa: 3.037886
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5756993
• LogD (pH = 7.4): -0.4662924
• Log P: 3.003626
• Molar Refractivity: 45.7418 cm^3
• Polarizability: 17.611183 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 170-173°C; 171-175 °C; 172 - 174°C; 172-174°C; 172-174°C
• Hydrophobicity(logP): 2.96

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Toxic
• European Hazard Symbols: Nature polluting (N); Irritant (Xi); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-50/53; 36/37/38
• Safety Statements: 26-37; 60-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319-H400; H315-H319-H335
• GHS Precautionary statements: P273-P301 + P310-P305 + P351 + P338; P280G-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%; 98%; 98+%
• Linear Formula: BrC6H3(Cl)CO2H

DETAILS

Sigma Aldrich - 664014

Packaging
5, 25 g in glass bottle