1,3-bis(difluoromethoxy)benzene

• ChemBase ID: 100509
• Molecular Formular: C8H6F4O2
• Molecular Mass: 210.1256528
• Monoisotopic Mass: 210.03039231
• SMILES: O(c1cc(ccc1)OC(F)F)C(F)F
• Canonical SMILES: FC(Oc1cccc(c1)OC(F)F)F
• InChI: InChI=1S/C8H6F4O2/c9-7(10)13-5-2-1-3-6(4-5)14-8(11)12/h1-4,7-8H
• InChIKey: WKUYZOKJVGOZNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(difluoromethoxy)benzene
• IUPAC Traditional name: 1,3-bis(difluoromethoxy)benzene
• Synonyms: 1,3-Bis(difluoromethoxy)benzene 97%; 1,3-bis(difluoromethoxy)benzene

Database IDs

• CAS Number: 22236-12-0
• MDL Number: MFCD08458119
• PubChem SID: 162086551
• PubChem CID: 13331555

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5114198
• LogD (pH = 7.4): 3.5114198
• Log P: 3.5114198
• Molar Refractivity: 39.0022 cm^3
• Polarizability: 14.790415 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 55/50mm Hg°C

Safety Information

• Storage Warning: Irritant