3-(difluoromethoxy)phenol

• ChemBase ID: 97321
• Molecular Formular: C7H6F2O2
• Molecular Mass: 160.1181464
• Monoisotopic Mass: 160.03358587
• SMILES: Oc1cc(ccc1)OC(F)F
• Canonical SMILES: FC(Oc1cccc(c1)O)F
• InChI: InChI=1S/C7H6F2O2/c8-7(9)11-6-3-1-2-5(10)4-6/h1-4,7,10H
• InChIKey: NETVQEPAYWXLPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethoxy)phenol
• IUPAC Traditional name: 3-(difluoromethoxy)phenol
• Synonyms: 3-(Difluoromethoxy)phenol; alpha,alpha-Difluoro-3-hydroxyanisole; 3-(Difluoromethoxy)phenol 95%

Database IDs

• CAS Number: 88798-13-4
• MDL Number: MFCD00236235
• PubChem SID: 162083931
• PubChem CID: 2774122

CALCULATED PROPERTIES

• Acid pKa: 9.386945
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4387114
• LogD (pH = 7.4): 2.4343426
• Log P: 2.4387674
• Molar Refractivity: 34.511 cm^3
• Polarizability: 13.065715 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110°C

Safety Information

• Storage Warning: Toxic/Store under Argon

Product Information

• Purity: 97%

DETAILS

Apollo Scientific Ltd - PC4356

Not to be stored in glass. Stabilized with 1% sodium fluoride