1-(1-chloroethyl)-4-(trifluoromethoxy)benzene

• ChemBase ID: 262313
• Molecular Formular: C9H8ClF3O
• Molecular Mass: 224.6074296
• Monoisotopic Mass: 224.02157722
• SMILES: C(Oc1ccc(cc1)C(Cl)C)(F)(F)F
• Canonical SMILES: CC(c1ccc(cc1)OC(F)(F)F)Cl
• InChI: InChI=1S/C9H8ClF3O/c1-6(10)7-2-4-8(5-3-7)14-9(11,12)13/h2-6H,1H3
• InChIKey: FMKOVXXCOSGLCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-chloroethyl)-4-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-(1-chloroethyl)-4-(trifluoromethoxy)benzene
• Synonyms: 1-(1-chloroethyl)-4-(trifluoromethoxy)benzene

Database IDs

• MDL Number: MFCD11186462
• PubChem SID: 164318223
• PubChem CID: 20619413

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4081745
• LogD (pH = 7.4): 4.4081745
• Log P: 4.4081745
• Molar Refractivity: 43.414 cm^3
• Polarizability: 17.801304 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.261

Product Information

• Purity: 95%