3-bromo-4-chlorobenzoic acid

• ChemBase ID: 6825
• Molecular Formular: C7H4BrClO2
• Molecular Mass: 235.46246
• Monoisotopic Mass: 233.90831905
• SMILES: c1cc(cc(c1Cl)Br)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)Br)Cl
• InChI: InChI=1S/C7H4BrClO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H,10,11)
• InChIKey: NLEPZGNUPNMRGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-chlorobenzoic acid
• IUPAC Traditional name: 3-bromo-4-chlorobenzoic acid
• Synonyms: 3-Bromo-4-chlorobenzoic acid; 3-Bromo-4-chlorobenzoic acid; 3-溴-4-氯苯甲酸

Database IDs

• CAS Number: 42860-10-6
• MDL Number: MFCD00079706
• Beilstein Number: 2438796
• PubChem SID: 24881346; 160970132
• PubChem CID: 2735544

CALCULATED PROPERTIES

• Acid pKa: 3.9536176
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4495655
• LogD (pH = 7.4): -0.18144043
• Log P: 3.003626
• Molar Refractivity: 45.7418 cm^3
• Polarizability: 17.611025 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215-216°C; 218 - 222°C; 218-222 °C(lit.); 218-222°C
• Hydrophobicity(logP): 3.453

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 97+%; 98%
• Linear Formula: BrC6H3(Cl)CO2H

DETAILS

Sigma Aldrich - 591580

Packaging
5 g in glass bottle