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

• ChemBase ID: 94190
• Molecular Formular: C7H3ClF4
• Molecular Mass: 198.5453328
• Monoisotopic Mass: 197.98594066
• SMILES: Clc1cc(c(cc1)C(F)(F)F)F
• Canonical SMILES: Clc1ccc(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C7H3ClF4/c8-4-1-2-5(6(9)3-4)7(10,11)12/h1-3H
• InChIKey: VRVYSPQZUGVNKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 94444-59-4
• MDL Number: MFCD03412199
• PubChem SID: 162080845
• PubChem CID: 14227798

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: 13.422409 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+%