4-chloro-2,6-difluorobenzoic acid

• ChemBase ID: 296245
• Molecular Formular: C7H3ClF2O2
• Molecular Mass: 192.5473264
• Monoisotopic Mass: 191.97896346
• SMILES: c1c(cc(c(c1F)C(=O)O)F)Cl
• Canonical SMILES: OC(=O)c1c(F)cc(cc1F)Cl
• InChI: InChI=1S/C7H3ClF2O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H,11,12)
• InChIKey: ZCJKTGPZLLGECQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,6-difluorobenzoic acid
• IUPAC Traditional name: 4-chloro-2,6-difluorobenzoic acid
• Synonyms: 4-Chloro-2,6-difluorobenzoic acid; 4-氯-2,6-二氟苯甲酸

Database IDs

• CAS Number: 196194-58-8
• EC Number: None
• MDL Number: MFCD06203570
• PubChem SID: 180681776
• PubChem CID: 17750684

CALCULATED PROPERTIES

• Acid pKa: 2.5360682
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.33966148
• LogD (pH = 7.4): -0.98954207
• Log P: 2.5202773
• Molar Refractivity: 38.5518 cm^3
• Polarizability: 14.281744 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%