3-chloro-4,5-difluorobenzoic acid

• ChemBase ID: 94931
• Molecular Formular: C7H3ClF2O2
• Molecular Mass: 192.5473264
• Monoisotopic Mass: 191.97896346
• SMILES: OC(=O)c1cc(c(c(c1)F)F)Cl
• Canonical SMILES: OC(=O)c1cc(F)c(c(c1)Cl)F
• InChI: InChI=1S/C7H3ClF2O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,(H,11,12)
• InChIKey: RRJYBDSJDKWHOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4,5-difluorobenzoic acid
• IUPAC Traditional name: 3-chloro-4,5-difluorobenzoic acid
• Synonyms: 3-Chloro-4,5-difluorobenzoic acid 98%

Database IDs

• CAS Number: 150444-95-4
• MDL Number: MFCD04972707
• PubChem SID: 162081585
• PubChem CID: 14949363

CALCULATED PROPERTIES

• Acid pKa: 3.7660468
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7852828
• LogD (pH = 7.4): -0.7573694
• Log P: 2.5202773
• Molar Refractivity: 38.5518 cm^3
• Polarizability: 14.2945795 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-133°C
• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant