2-(difluoromethoxy)-4-fluorobenzoic acid

• ChemBase ID: 235222
• Molecular Formular: C8H5F3O3
• Molecular Mass: 206.1187096
• Monoisotopic Mass: 206.01907868
• SMILES: c1(c(OC(F)F)cc(cc1)F)C(=O)O
• Canonical SMILES: FC(Oc1cc(F)ccc1C(=O)O)F
• InChI: InChI=1S/C8H5F3O3/c9-4-1-2-5(7(12)13)6(3-4)14-8(10)11/h1-3,8H,(H,12,13)
• InChIKey: RCPCZEHIEZGLER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(difluoromethoxy)-4-fluorobenzoic acid
• IUPAC Traditional name: 2-(difluoromethoxy)-4-fluorobenzoic acid
• Synonyms: 2-(difluoromethoxy)-4-fluorobenzoic acid

Database IDs

• MDL Number: MFCD14698509
• PubChem SID: 164291132
• PubChem CID: 46311650

CALCULATED PROPERTIES

• Acid pKa: 3.7367945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.77936035
• LogD (pH = 7.4): -0.7476556
• Log P: 2.5426176
• Molar Refractivity: 40.0027 cm^3
• Polarizability: 14.80502 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 2.222

Product Information

• Purity: 95%