5-chloro-2,3-difluoro-4-methylbenzoic acid

• ChemBase ID: 97195
• Molecular Formular: C8H5ClF2O2
• Molecular Mass: 206.5739064
• Monoisotopic Mass: 205.99461352
• SMILES: Fc1c(c(cc(c1C)Cl)C(=O)O)F
• Canonical SMILES: OC(=O)c1cc(Cl)c(c(c1F)F)C
• InChI: InChI=1S/C8H5ClF2O2/c1-3-5(9)2-4(8(12)13)7(11)6(3)10/h2H,1H3,(H,12,13)
• InChIKey: XNUGHWYSXYFWKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,3-difluoro-4-methylbenzoic acid
• IUPAC Traditional name: 5-chloro-2,3-difluoro-4-methylbenzoic acid
• Synonyms: 5-Chloro-2,3-difluoro-4-methylbenzoic acid 98%

Database IDs

• MDL Number: MFCD03701034
• PubChem SID: 162083807
• PubChem CID: 40423742

CALCULATED PROPERTIES

• Acid pKa: 3.065644
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6313053
• LogD (pH = 7.4): -0.43256256
• Log P: 3.0336986
• Molar Refractivity: 43.593 cm^3
• Polarizability: 15.984889 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant