5-chloro-2-(difluoromethoxy)benzoic acid

• ChemBase ID: 286510
• Molecular Formular: C8H5ClF2O3
• Molecular Mass: 222.5733064
• Monoisotopic Mass: 221.98952814
• SMILES: c1(c(OC(F)F)ccc(c1)Cl)C(=O)O
• Canonical SMILES: FC(Oc1ccc(cc1C(=O)O)Cl)F
• InChI: InChI=1S/C8H5ClF2O3/c9-4-1-2-6(14-8(10)11)5(3-4)7(12)13/h1-3,8H,(H,12,13)
• InChIKey: AYTCUQGQENXYEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(difluoromethoxy)benzoic acid
• IUPAC Traditional name: 5-chloro-2-(difluoromethoxy)benzoic acid
• Synonyms: 5-chloro-2-(difluoromethoxy)benzoic acid

Database IDs

• MDL Number: MFCD06203213
• PubChem SID: 180672041
• PubChem CID: 43141857

CALCULATED PROPERTIES

• Acid pKa: 3.3934813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9101539
• LogD (pH = 7.4): -0.40059382
• Log P: 3.0039604
• Molar Refractivity: 44.5911 cm^3
• Polarizability: 16.88755 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 2.792

Product Information

• Purity: 95%