4-bromo-3-chlorobenzoic acid

• ChemBase ID: 22323
• Molecular Formular: C7H4BrClO2
• Molecular Mass: 235.46246
• Monoisotopic Mass: 233.90831905
• SMILES: c1c(c(cc(c1)C(=O)O)Cl)Br
• Canonical SMILES: OC(=O)c1ccc(c(c1)Cl)Br
• InChI: InChI=1S/C7H4BrClO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
• InChIKey: PSKJIHDVFDVNBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 25118-59-6
• MDL Number: MFCD08276864
• PubChem SID: 24884728; 160985630
• PubChem CID: 12594302

CALCULATED PROPERTIES

• Acid pKa: 3.867326
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3664231
• LogD (pH = 7.4): -0.22653916
• Log P: 3.003626
• Molar Refractivity: 45.7418 cm^3
• Polarizability: 17.60809 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-224 °C; 220-224°C; 220-224°C
• Hydrophobicity(logP): 3.453

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• 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-H400; H315-H319-H335
• GHS Precautionary statements: P273-P301 + P310; 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%
• Linear Formula: BrC6H3(Cl)CO2H

DETAILS

Sigma Aldrich - 665312

Packaging
5, 25 g in glass bottle