4-chloro-2-fluorobenzoic acid

• ChemBase ID: 10435
• Molecular Formular: C7H4ClFO2
• Molecular Mass: 174.5568632
• Monoisotopic Mass: 173.98838527
• SMILES: c1c(cc(c(c1)C(=O)O)F)Cl
• Canonical SMILES: Clc1ccc(c(c1)F)C(=O)O
• InChI: InChI=1S/C7H4ClFO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)
• InChIKey: ZLPXBWMVZANJJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-fluorobenzoic acid
• IUPAC Traditional name: 4-chloro-2-fluorobenzoic acid
• Synonyms: 2-Fluoro-4-chlorobenzoic acid; 4-Chloro-2-fluorobenzoic acid; 4-Chloro-2-fluorobenzoic acid; 4-Chloro-2-fluorobenzoic acid 98%; 4-氯-2-氟苯甲酸

Database IDs

• CAS Number: 446-30-0
• EC Number: 207-162-3
• MDL Number: MFCD00042468
• Beilstein Number: 973358
• PubChem SID: 160973742; 24867301; 24854795
• PubChem CID: 99152

CALCULATED PROPERTIES

• Acid pKa: 3.3079746
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.20229073
• LogD (pH = 7.4): -1.0468243
• Log P: 2.3775754
• Molar Refractivity: 38.3354 cm^3
• Polarizability: 14.393163 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203-206°C; 204-208 °C; 204-208 °C(lit.); 206-208°C; 207 - 209°C
• 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: 26-36; 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; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC); 95%; 97%; 98%
• Grade: purum
• Linear Formula: ClC6H3(F)CO2H

DETAILS

Sigma Aldrich - 436763

Application
Useful for the synthesis of novel herbicidal isoxazolecarboxamides1 and for the preparation of potential liquid crystals.2
Packaging
5 g in glass bottle