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

• ChemBase ID: 97038
• Molecular Formular: C8H8ClFO
• Molecular Mass: 174.5999232
• Monoisotopic Mass: 174.02477078
• SMILES: ClCc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CCl
• InChI: InChI=1S/C8H8ClFO/c1-11-7-3-2-6(5-9)8(10)4-7/h2-4H,5H2,1H3
• InChIKey: KVOKEUYGMDGQSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-2-fluoro-4-methoxybenzene
• IUPAC Traditional name: 1-(chloromethyl)-2-fluoro-4-methoxybenzene
• Synonyms: 1-(Chloromethyl)-2-fluoro-4-methoxybenzene; 4-(Chloromethyl)-3-fluoroanisole; alpha-Chloro-2-fluoro-4-methoxytoluene; 2-Fluoro-4-methoxybenzyl chloride

Database IDs

• CAS Number: 331-63-5
• MDL Number: MFCD09038460
• PubChem SID: 162083665
• PubChem CID: 21990721

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: 16.226486 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110-112°C/7mm
• Flash Point: >110°C
• Density: 1.220

Safety Information

• Storage Warning: Corrosive/Lachrymatory