1-(chlorodifluoromethoxy)-4-phenylbenzene

• ChemBase ID: 97182
• Molecular Formular: C13H9ClF2O
• Molecular Mass: 254.6597664
• Monoisotopic Mass: 254.03099903
• SMILES: O(c1ccc(cc1)c1ccccc1)C(F)(F)Cl
• Canonical SMILES: FC(Oc1ccc(cc1)c1ccccc1)(Cl)F
• InChI: InChI=1S/C13H9ClF2O/c14-13(15,16)17-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
• InChIKey: DAQHSAGYYKBGAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chlorodifluoromethoxy)-4-phenylbenzene
• IUPAC Traditional name: 1-(chlorodifluoromethoxy)-4-phenylbenzene
• Synonyms: 4-(Chlorodifluoromethoxy)biphenyl 98%

Database IDs

• MDL Number: MFCD07777129
• PubChem SID: 162083794
• PubChem CID: 15278906

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.339172
• LogD (pH = 7.4): 5.339172
• Log P: 5.339172
• Molar Refractivity: 54.2645 cm^3
• Polarizability: 25.031883 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant