1-(chlorodifluoromethyl)-2-fluorobenzene

• ChemBase ID: 99413
• Molecular Formular: C7H4ClF3
• Molecular Mass: 180.5548696
• Monoisotopic Mass: 179.99536247
• SMILES: FC(c1c(cccc1)F)(F)Cl
• Canonical SMILES: Fc1ccccc1C(Cl)(F)F
• InChI: InChI=1S/C7H4ClF3/c8-7(10,11)5-3-1-2-4-6(5)9/h1-4H
• InChIKey: MAPGNFOESSJGBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chlorodifluoromethyl)-2-fluorobenzene
• IUPAC Traditional name: 1-(chlorodifluoromethyl)-2-fluorobenzene
• Synonyms: 1-(Chlorodifluoromethyl)-2-fluorobenzene

Database IDs

• CAS Number: 17054-13-6
• PubChem SID: 162085681
• PubChem CID: 22247109

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2004828
• LogD (pH = 7.4): 3.2004828
• Log P: 3.2004828
• Molar Refractivity: 37.0829 cm^3
• Polarizability: 13.429146 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant