4-(chloromethyl)-2-fluoro-1-(2-fluorophenoxy)benzene

• ChemBase ID: 275301
• Molecular Formular: C13H9ClF2O
• Molecular Mass: 254.6597664
• Monoisotopic Mass: 254.03099903
• SMILES: O(c1c(cc(cc1)CCl)F)c1c(F)cccc1
• Canonical SMILES: ClCc1ccc(c(c1)F)Oc1ccccc1F
• InChI: InChI=1S/C13H9ClF2O/c14-8-9-5-6-13(11(16)7-9)17-12-4-2-1-3-10(12)15/h1-7H,8H2
• InChIKey: HBFMKZAKGYXTAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-fluoro-1-(2-fluorophenoxy)benzene
• IUPAC Traditional name: 4-(chloromethyl)-2-fluoro-1-(2-fluorophenoxy)benzene
• Synonyms: 4-(chloromethyl)-2-fluoro-1-(2-fluorophenoxy)benzene

Database IDs

• MDL Number: MFCD11190677
• PubChem SID: 164331211
• PubChem CID: 28947146

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.346179
• LogD (pH = 7.4): 4.346179
• Log P: 4.346179
• Molar Refractivity: 62.5985 cm^3
• Polarizability: 23.703587 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.688

Product Information

• Purity: 95%