1-chloro-4-(difluoromethoxy)benzene

• ChemBase ID: 22347
• Molecular Formular: C7H5ClF2O
• Molecular Mass: 178.5638064
• Monoisotopic Mass: 177.9996989
• SMILES: c1(ccc(cc1)OC(F)F)Cl
• Canonical SMILES: FC(Oc1ccc(cc1)Cl)F
• InChI: InChI=1S/C7H5ClF2O/c8-5-1-3-6(4-2-5)11-7(9)10/h1-4,7H
• InChIKey: SYJQEQBXNOPBAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(difluoromethoxy)benzene
• IUPAC Traditional name: 1-chloro-4-(difluoromethoxy)benzene
• Synonyms: 4-(Difluoromethoxy)chlorobenzene

Database IDs

• CAS Number: 81932-03-8
• MDL Number: MFCD09879256
• PubChem SID: 160985654
• PubChem CID: 10997613

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3463774
• LogD (pH = 7.4): 3.3463774
• Log P: 3.3463774
• Molar Refractivity: 37.3349 cm^3
• Polarizability: 14.342823 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%