1-(chloromethyl)-4-fluoro-2-methoxybenzene

• ChemBase ID: 179952
• Molecular Formular: C8H8ClFO
• Molecular Mass: 174.5999232
• Monoisotopic Mass: 174.02477078
• SMILES: C(c1c(cc(cc1)F)OC)Cl
• Canonical SMILES: COc1cc(F)ccc1CCl
• InChI: InChI=1S/C8H8ClFO/c1-11-8-4-7(10)3-2-6(8)5-9/h2-4H,5H2,1H3
• InChIKey: UWENSPCOUMZCBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-4-fluoro-2-methoxybenzene
• IUPAC Traditional name: 1-(chloromethyl)-4-fluoro-2-methoxybenzene
• Synonyms: 2-Methoxy-4-fluorobenzyl chloride

Database IDs

• CAS Number: 157068-04-7
• PubChem SID: 164235862
• PubChem CID: 18755439

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5455186
• LogD (pH = 7.4): 2.5455186
• Log P: 2.5455186
• Molar Refractivity: 42.6045 cm^3
• Polarizability: 16.226852 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true