2,4-dichloro-5-fluorobenzoic acid

• ChemBase ID: 94809
• Molecular Formular: C7H3Cl2FO2
• Molecular Mass: 209.0019232
• Monoisotopic Mass: 207.94941292
• SMILES: Clc1c(cc(c(c1)Cl)F)C(=O)O
• Canonical SMILES: OC(=O)c1cc(F)c(cc1Cl)Cl
• InChI: InChI=1S/C7H3Cl2FO2/c8-4-2-5(9)6(10)1-3(4)7(11)12/h1-2H,(H,11,12)
• InChIKey: KZCWJHUTTSVCRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-fluorobenzoic acid
• IUPAC Traditional name: 2,4-dichloro-5-fluorobenzoic acid
• Synonyms: 2,4-Dichloro-5-fluorobenzoic acid; 2,4-Dichloro-5-fluorobenzoic acid 98%; 2,4-Dichloro-5-fluorobenzoic acid; 2,4-二氯-5-氟苯甲酸

Database IDs

• CAS Number: 86522-89-6
• MDL Number: MFCD00075281
• PubChem SID: 162081463; 24861220
• PubChem CID: 688138

CALCULATED PROPERTIES

• Acid pKa: 2.7976818
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.33871725
• LogD (pH = 7.4): -0.5126061
• Log P: 2.98162
• Molar Refractivity: 43.1402 cm^3
• Polarizability: 16.420969 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-142°C; 140-142°C; 144-146 °C(lit.); 16 - 18°C
• Hydrophobicity(logP): 2.998

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 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: 95%; 97%; 99%
• Linear Formula: Cl2C6H2(F)CO2H

DETAILS

Sigma Aldrich - 343978

Packaging
250 mg in glass bottle