3-chloro-5-fluorobenzoic acid

• ChemBase ID: 7608
• Molecular Formular: C7H4ClFO2
• Molecular Mass: 174.5568632
• Monoisotopic Mass: 173.98838527
• SMILES: c1(cc(cc(c1)C(=O)O)Cl)F
• Canonical SMILES: Fc1cc(Cl)cc(c1)C(=O)O
• InChI: InChI=1S/C7H4ClFO2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)
• InChIKey: QFMRANWPGGSNHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-fluorobenzoic acid
• IUPAC Traditional name: 3-chloro-5-fluorobenzoic acid
• Synonyms: 3-Chloro-5-fluorobenzoic acid; 3-Chloro-5-fluorobenzoic acid; 3-Chloro-5-fluorobenzoic acid 97%; 3-氯-5-氟苯甲酸

Database IDs

• CAS Number: 25026-64-6
• EC Number: None
• MDL Number: MFCD00973904
• PubChem SID: 160970915
• PubChem CID: 2734840

CALCULATED PROPERTIES

• Acid pKa: 3.57937
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.46232235
• LogD (pH = 7.4): -0.9725525
• Log P: 2.3775754
• Molar Refractivity: 38.3354 cm^3
• Polarizability: 14.389262 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 274.9
• Density: 1.477
• 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%