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

• ChemBase ID: 97284
• Molecular Formular: C7H3ClF4
• Molecular Mass: 198.5453328
• Monoisotopic Mass: 197.98594066
• SMILES: FC(c1c(cc(cc1)F)Cl)(F)F
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(F)(F)F
• InChI: InChI=1S/C7H3ClF4/c8-6-3-4(9)1-2-5(6)7(10,11)12/h1-3H
• InChIKey: UHHZGIHGBLCIJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-fluoro-1-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-chloro-4-fluoro-1-(trifluoromethyl)benzene
• Synonyms: 2-Chloro-4-fluoro-1-(trifluoromethyl)benzene; 2-Chloro-4-fluoro-1-(trifluoromethyl)benzene; 2-Chloro-4-fluorobenzotrifluoride 98%

Database IDs

• CAS Number: 94444-58-3
• MDL Number: MFCD03412197
• PubChem SID: 162083895
• PubChem CID: 23235863

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.597841
• LogD (pH = 7.4): 3.597841
• Log P: 3.597841
• Molar Refractivity: 37.0529 cm^3
• Polarizability: 13.435034 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%