2-chloro-6-fluorobenzoic acid

• ChemBase ID: 7661
• Molecular Formular: C7H4ClFO2
• Molecular Mass: 174.5568632
• Monoisotopic Mass: 173.98838527
• SMILES: O=C(O)c1c(F)cccc1Cl
• Canonical SMILES: OC(=O)c1c(F)cccc1Cl
• InChI: InChI=1S/C7H4ClFO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)
• InChIKey: XNTIGDVFBDJLTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-fluorobenzoic acid
• IUPAC Traditional name: 2-chloro-6-fluorobenzoic acid
• Synonyms: 2-Chloro-6-fluorobenzoic acid; 2-Chloro-6-fluorobenzoic acid 97%; 2-Chloro-6-fluorobenzoic acid; 2-氯-6-氟苯甲酸

Database IDs

• CAS Number: 434-75-3
• EC Number: 207-105-2
• MDL Number: MFCD00002417
• Beilstein Number: 973857
• PubChem SID: 24850712; 160970968; 24854793
• PubChem CID: 67947

CALCULATED PROPERTIES

• Acid pKa: 2.297712
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.65743655
• LogD (pH = 7.4): -1.1404347
• Log P: 2.3775754
• Molar Refractivity: 38.3354 cm^3
• Polarizability: 14.406572 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-157 °C; 155-157 °C(lit.); 156-159°C; 159-161°C

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% (T); 97%; 98%; 98+%
• Grade: purum
• Linear Formula: ClC6H3(F)CO2H

DETAILS

Sigma Aldrich - 178039

Packaging
5, 25 g in glass bottle