3-chloro-4-fluorobenzoic acid

• ChemBase ID: 7449
• Molecular Formular: C7H4ClFO2
• Molecular Mass: 174.5568632
• Monoisotopic Mass: 173.98838527
• SMILES: c1c(c(cc(c1)C(=O)O)Cl)F
• Canonical SMILES: OC(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C7H4ClFO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H,10,11)
• InChIKey: PKTSBFXIHLYGEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-fluorobenzoic acid
• IUPAC Traditional name: 3-chloro-4-fluorobenzoic acid
• Synonyms: 3-Chloro-4-fluorobenzoic acid; 3-Chloro-4-fluorobenzoic acid; 3-Chloro-4-fluorobenzoic acid 98%; 3-氯-4-氟苯甲酸

Database IDs

• CAS Number: 403-16-7
• EC Number: 000-000-0
• MDL Number: MFCD00042477
• Beilstein Number: 2574799
• PubChem SID: 160970756; 24862792
• PubChem CID: 520989

CALCULATED PROPERTIES

• Acid pKa: 4.0602293
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9258261
• LogD (pH = 7.4): -0.7459364
• Log P: 2.3775754
• Molar Refractivity: 38.3354 cm^3
• Polarizability: 14.409292 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-133°C; 133-135 °C(lit.); 133-135°C; 133-136°C
• Hydrophobicity(logP): 2.873

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 98%
• Linear Formula: ClC6H3(F)CO2H

DETAILS

Sigma Aldrich - 369098

Packaging
5 g in glass bottle