4-chloro-3-fluorobenzoic acid

• ChemBase ID: 7343
• Molecular Formular: C7H4ClFO2
• Molecular Mass: 174.5568632
• Monoisotopic Mass: 173.98838527
• SMILES: c1c(c(cc(c1)C(=O)O)F)Cl
• Canonical SMILES: OC(=O)c1ccc(c(c1)F)Cl
• InChI: InChI=1S/C7H4ClFO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
• InChIKey: QPIBHIXKUQKNFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-fluorobenzoic acid
• IUPAC Traditional name: 4-chloro-3-fluorobenzoic acid
• Synonyms: 3-Fluoro-4-chlorobenzoic acid; 4-Chloro-3-fluorobenzoic acid; 4-Chloro-3-fluorobenzoic acid 97%; 4-Chloro-3-fluorobenzoic acid; 4-氯-3-氟苯甲酸

Database IDs

• CAS Number: 403-17-8
• EC Number: None
• MDL Number: MFCD00143290
• PubChem SID: 160970650
• PubChem CID: 2736536

CALCULATED PROPERTIES

• Acid pKa: 3.8083453
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.68343973
• LogD (pH = 7.4): -0.88095486
• Log P: 2.3775754
• Molar Refractivity: 38.3354 cm^3
• Polarizability: 14.412638 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C; 190-193°C
• Hydrophobicity(logP): 2.84

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%