4-(difluoromethoxy)phenol

• ChemBase ID: 96883
• Molecular Formular: C7H6F2O2
• Molecular Mass: 160.1181464
• Monoisotopic Mass: 160.03358587
• SMILES: O(c1ccc(cc1)O)C(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)O)F
• InChI: InChI=1S/C7H6F2O2/c8-7(9)11-6-3-1-5(10)2-4-6/h1-4,7,10H
• InChIKey: BNHAYQSUBZKWAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethoxy)phenol
• IUPAC Traditional name: 4-(difluoromethoxy)phenol
• Synonyms: alpha,alpha-Difluoro-4-hydroxyanisole; Difluoromethyl 4-hydroxyphenyl ether; 4-(Difluoromethoxy)phenol

Database IDs

• CAS Number: 87789-47-7
• MDL Number: MFCD00236236
• PubChem SID: 162083527
• PubChem CID: 2774124

CALCULATED PROPERTIES

• Acid pKa: 9.726595
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.438742
• LogD (pH = 7.4): 2.4367363
• Log P: 2.4387674
• Molar Refractivity: 34.511 cm^3
• Polarizability: 13.064938 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Store under Argon

DETAILS

Apollo Scientific Ltd - PC3536

Packaged in FEP bottles