(difluoromethoxy)benzene

• ChemBase ID: 8642
• Molecular Formular: C7H6F2O
• Molecular Mass: 144.1187464
• Monoisotopic Mass: 144.03867125
• SMILES: c1cccc(c1)OC(F)F
• Canonical SMILES: FC(Oc1ccccc1)F
• InChI: InChI=1S/C7H6F2O/c8-7(9)10-6-4-2-1-3-5-6/h1-5,7H
• InChIKey: LMVBQQAXGZVBFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (difluoromethoxy)benzene
• IUPAC Traditional name: difluoromethoxybenzene
• Synonyms: (Difluoromethoxy)benzene; alpha,alpha-Difluoroanisole; Difluoromethyl phenyl ether

Database IDs

• CAS Number: 458-92-4
• MDL Number: MFCD00068184
• PubChem SID: 160971949
• PubChem CID: 68015

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7423327
• LogD (pH = 7.4): 2.7423327
• Log P: 2.7423327
• Molar Refractivity: 32.5301 cm^3
• Polarizability: 12.365204 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 98-100°C
• Flash Point: 38°C
• Density: 1.2; 1.200
• Refractive Index: 1.45

Safety Information

• Storage Warning: FLAMMABLE; Flammable/Irritant
• TSCA Listed: false

Product Information

• Purity: 99%