1-chloro-3-(2,2,2-trifluoroethyl)benzene

• ChemBase ID: 97905
• Molecular Formular: C8H6ClF3
• Molecular Mass: 194.5814496
• Monoisotopic Mass: 194.01101253
• SMILES: Clc1cc(ccc1)CC(F)(F)F
• Canonical SMILES: Clc1cccc(c1)CC(F)(F)F
• InChI: InChI=1S/C8H6ClF3/c9-7-3-1-2-6(4-7)5-8(10,11)12/h1-4H,5H2
• InChIKey: NUCKCUUXOKSESF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-(2,2,2-trifluoroethyl)benzene
• IUPAC Traditional name: 1-chloro-3-(2,2,2-trifluoroethyl)benzene
• Synonyms: 2-(3-Chlorophenyl)-1,1,1-trifluoroethane; 1-Chloro-3-(2,2,2-trifluoroethyl)benzene

Database IDs

• CAS Number: 81577-09-5
• PubChem SID: 162084406
• PubChem CID: 22134639

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7254422
• LogD (pH = 7.4): 3.7254422
• Log P: 3.7254422
• Molar Refractivity: 41.2883 cm^3
• Polarizability: 15.204197 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 92-93.5°C/25mm
• Refractive Index: 1.4606

Safety Information

• Storage Warning: Harmful