2-chloro-4-fluorobenzoic acid

• ChemBase ID: 7453
• Molecular Formular: C7H4ClFO2
• Molecular Mass: 174.5568632
• Monoisotopic Mass: 173.98838527
• SMILES: c1c(cc(c(c1)C(=O)O)Cl)F
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(=O)O
• InChI: InChI=1S/C7H4ClFO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,(H,10,11)
• InChIKey: GRPWQLDSGNZEQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-fluorobenzoic acid
• IUPAC Traditional name: 2-chloro-4-fluorobenzoic acid
• Synonyms: 2-Chloro-4-fluorobenzoic acid; 2-Chloro-4-fluorobenzoic acid; 2-Chloro-4-fluorobenzoic acid 99%; 2-氯-4-氟苯甲酸

Database IDs

• CAS Number: 2252-51-9
• EC Number: 218-845-0
• MDL Number: MFCD00010615
• Beilstein Number: 1946215
• PubChem SID: 160970760; 24857931
• PubChem CID: 75259

CALCULATED PROPERTIES

• Acid pKa: 3.224677
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.123495266
• LogD (pH = 7.4): -1.0634241
• Log P: 2.3775754
• Molar Refractivity: 38.3354 cm^3
• Polarizability: 14.405528 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181-183 °C(lit.); 181-187°C; 183-187°C; 187-189°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41; 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: ClC6H3(F)CO2H

DETAILS

Sigma Aldrich - 297836

Packaging
5, 25 g in glass bottle