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

• ChemBase ID: 15066
• Molecular Formular: C8H5ClF4
• Molecular Mass: 212.5719128
• Monoisotopic Mass: 212.00159072
• SMILES: C(c1c(ccc(c1)C(F)(F)F)F)Cl
• Canonical SMILES: ClCc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C8H5ClF4/c9-4-5-3-6(8(11,12)13)1-2-7(5)10/h1-3H,4H2
• InChIKey: OZGWDDBROIXNRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1-fluoro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-(chloromethyl)-1-fluoro-4-(trifluoromethyl)benzene
• Synonyms: 2-Fluoro-5-trifluoromethylbenzyl chloride; 2-Fluoro-5-(trifluoromethyl)benzyl chloride; 2-(Chloromethyl)-1-fluoro-4-(trifluoromethyl)benzene

Database IDs

• CAS Number: 883543-26-8
• MDL Number: MFCD05864315
• PubChem SID: 160978373
• PubChem CID: 2759166

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5810382
• LogD (pH = 7.4): 3.5810382
• Log P: 3.5810382
• Molar Refractivity: 42.115 cm^3
• Polarizability: 15.134213 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive; IRRITANT, LACHRYMATOR, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 98%