3-chloro-2-fluorobenzoic acid

• ChemBase ID: 7150
• Molecular Formular: C7H4ClFO2
• Molecular Mass: 174.5568632
• Monoisotopic Mass: 173.98838527
• SMILES: c1(c(c(Cl)ccc1)F)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1F)Cl
• InChI: InChI=1S/C7H4ClFO2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)
• InChIKey: FCSSYEWURMTUSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-fluorobenzoic acid
• IUPAC Traditional name: 3-chloro-2-fluorobenzoic acid
• Synonyms: 2-Fluoro-3-chlorobenzoic acid; 3-Chloro-2-fluorobenzoic acid; 3-Chloro-2-fluorobenzoic acid 98%; 3-Chloro-2-fluorobenzoic acid; 3-氯-2-氟苯甲酸

Database IDs

• CAS Number: 161957-55-7
• MDL Number: MFCD00042506
• Beilstein Number: 7127637
• PubChem SID: 24878150; 160970457
• PubChem CID: 302931

CALCULATED PROPERTIES

• Acid pKa: 3.1372676
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.04158249
• LogD (pH = 7.4): -1.0782658
• Log P: 2.3775754
• Molar Refractivity: 38.3354 cm^3
• Polarizability: 14.410922 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-178°C; 176-178°C; 177-180 °C(lit.); 177-180°C; 179 - 180°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: 26-37-60
• 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 - 536318

Packaging
1 g in glass bottle

REFERENCES

• For selective displacement of 2-F substituent by phenols, to give diaryl ethers, mediated by KF on alumina in the presence of 18-crown-6, see: J. Org. Chem., 58, 3229 (1993).