3,5-dichloro-2-(difluoromethoxy)benzoic acid

• ChemBase ID: 235624
• Molecular Formular: C8H4Cl2F2O3
• Molecular Mass: 257.0183664
• Monoisotopic Mass: 255.95055579
• SMILES: c1(c(c(cc(c1)Cl)Cl)OC(F)F)C(=O)O
• Canonical SMILES: FC(Oc1c(Cl)cc(cc1C(=O)O)Cl)F
• InChI: InChI=1S/C8H4Cl2F2O3/c9-3-1-4(7(13)14)6(5(10)2-3)15-8(11)12/h1-2,8H,(H,13,14)
• InChIKey: MJFYTVSXNGKBPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-2-(difluoromethoxy)benzoic acid
• IUPAC Traditional name: 3,5-dichloro-2-(difluoromethoxy)benzoic acid
• Synonyms: 3,5-dichloro-2-(difluoromethoxy)benzoic acid

Database IDs

• MDL Number: MFCD06357830
• PubChem SID: 164291534
• PubChem CID: 2512465

CALCULATED PROPERTIES

• Acid pKa: 3.2227833
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.352141
• LogD (pH = 7.4): 0.1666572
• Log P: 3.608005
• Molar Refractivity: 49.3959 cm^3
• Polarizability: 18.918488 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 3.289

Product Information

• Purity: 95%