1-chloro-4-(chloromethyl)-2-(trifluoromethyl)benzene

• ChemBase ID: 101682
• Molecular Formular: C8H5Cl2F3
• Molecular Mass: 229.0265096
• Monoisotopic Mass: 227.97204018
• SMILES: c1(C(F)(F)F)c(ccc(c1)CCl)Cl
• Canonical SMILES: ClCc1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C8H5Cl2F3/c9-4-5-1-2-7(10)6(3-5)8(11,12)13/h1-3H,4H2
• InChIKey: NREUBTUYADXMHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(chloromethyl)-2-(trifluoromethyl)benzene; 2-[4-(chloromethyl)phenyl]acetonitrile
• IUPAC Traditional name: 1-chloro-4-(chloromethyl)-2-(trifluoromethyl)benzene; 2-[4-(chloromethyl)phenyl]acetonitrile
• Synonyms: 4-Chloro-3-(trifluoromethyl)benzyl chloride; 3-trifluoromethyl-4-chlorobenzyl chloride; 4-Chloro-3-(trifluoromethyl)benzyl chloride4; 4-(Cyanomethyl)benzyl chloride

Database IDs

• CAS Number: 23131-73-9
• MDL Number: MFCD03412205
• PubChem SID: 162088864
• PubChem CID: 13094262

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0423813
• LogD (pH = 7.4): 4.0423813
• Log P: 4.0423813
• Molar Refractivity: 46.7034 cm^3
• Polarizability: 17.231468 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%