5-bromo-2-chlorobenzoic acid

• ChemBase ID: 12359
• Molecular Formular: C7H4BrClO2
• Molecular Mass: 235.46246
• Monoisotopic Mass: 233.90831905
• SMILES: c1(ccc(c(c1)C(=O)O)Cl)Br
• Canonical SMILES: Brc1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C7H4BrClO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
• InChIKey: FGERXQWKKIVFQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chlorobenzoic acid
• IUPAC Traditional name: 5-bromo-2-chlorobenzoic acid
• Synonyms: 5-Bromo-2-chlorobenzoic acid; 5-Bromo-2-chlorobenzoic acid; 5-溴-2-氯苯甲酸

Database IDs

• CAS Number: 21739-92-4; 21739-92-4
• EC Number: 244-558-5
• MDL Number: MFCD00002415
• Beilstein Number: 2691432
• PubChem SID: 24850508; 160975666
• PubChem CID: 33127

CALCULATED PROPERTIES

• Acid pKa: 2.9233675
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.47174233
• LogD (pH = 7.4): -0.4793856
• Log P: 3.003626
• Molar Refractivity: 45.7418 cm^3
• Polarizability: 17.609678 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-156 °C(lit.); 157-162°C; 159-160°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 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: 98%; 98+%
• Linear Formula: BrC6H3(Cl)CO2H

DETAILS

Sigma Aldrich - 175544

Packaging
25, 100 g in glass bottle