1-(chloromethyl)-3-(trifluoromethoxy)benzene

• ChemBase ID: 94959
• Molecular Formular: C8H6ClF3O
• Molecular Mass: 210.5808496
• Monoisotopic Mass: 210.00592715
• SMILES: ClCc1cc(ccc1)OC(F)(F)F
• Canonical SMILES: ClCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C8H6ClF3O/c9-5-6-2-1-3-7(4-6)13-8(10,11)12/h1-4H,5H2
• InChIKey: KUIGSVZJAYCTLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-3-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-(chloromethyl)-3-(trifluoromethoxy)benzene
• Synonyms: 3-(Trifluoromethoxy)benzyl chloride

Database IDs

• CAS Number: 89807-43-2
• MDL Number: MFCD08458087
• PubChem SID: 162081611
• PubChem CID: 13292199

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9915996
• LogD (pH = 7.4): 3.9915996
• Log P: 3.9915996
• Molar Refractivity: 38.9952 cm^3
• Polarizability: 16.016493 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive