5-chloro-1,3-difluoro-2-methoxybenzene

• ChemBase ID: 98122
• Molecular Formular: C7H5ClF2O
• Molecular Mass: 178.5638064
• Monoisotopic Mass: 177.9996989
• SMILES: O(c1c(cc(cc1F)Cl)F)C
• Canonical SMILES: COc1c(F)cc(cc1F)Cl
• InChI: InChI=1S/C7H5ClF2O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3
• InChIKey: AVNULYVUAIRSFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,3-difluoro-2-methoxybenzene
• IUPAC Traditional name: 5-chloro-1,3-difluoro-2-methoxybenzene
• Synonyms: 4-Chloro-2,6-difluorophenyl methyl ether; 5-Chloro-1,3-difluoro-2-methoxybenzene; 4-Chloro-2,6-difluoroanisole

Database IDs

• PubChem SID: 162105148
• PubChem CID: 11469412

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.705023
• LogD (pH = 7.4): 2.705023
• Log P: 2.705023
• Molar Refractivity: 37.7588 cm^3
• Polarizability: 14.29091 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant