5-chloro-2-fluorobenzoic acid

• ChemBase ID: 7151
• Molecular Formular: C7H4ClFO2
• Molecular Mass: 174.5568632
• Monoisotopic Mass: 173.98838527
• SMILES: c1(ccc(c(c1)C(=O)O)F)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)O)F
• InChI: InChI=1S/C7H4ClFO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
• InChIKey: WGAVMKXCDMQVNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-fluorobenzoic acid
• IUPAC Traditional name: 5-chloro-2-fluorobenzoic acid
• Synonyms: 5-Chloro-2-fluorobenzoic acid; 2-Fluoro-5-chlorobenzoic acid; 5-Chloro-2-fluorobenzoic acid; 5-Chloro-2-fluorobenzoic acid 97%; 5-氯-2-氟苯酸; 5-氯-2-氟苯甲酸

Database IDs

• CAS Number: 394-30-9
• EC Number: 000-000-0
• MDL Number: MFCD00665762
• Beilstein Number: 2614286
• PubChem SID: 24878123; 160970458
• PubChem CID: 2736537

CALCULATED PROPERTIES

• Acid pKa: 3.113208
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.019199023
• LogD (pH = 7.4): -1.0819308
• Log P: 2.3775754
• Molar Refractivity: 38.3354 cm^3
• Polarizability: 14.383238 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-150°C; 148-157°C; 152-157 °C(lit.)
• Hydrophobicity(logP): 2.513

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%; 97%; 98%
• Linear Formula: ClC6H3(F)CO2H

DETAILS

Sigma Aldrich - 535982

Packaging
5 g in glass bottle