1-chloro-2,3,5-trifluorobenzene

• ChemBase ID: 99266
• Molecular Formular: C6H2ClF3
• Molecular Mass: 166.5282896
• Monoisotopic Mass: 165.9797124
• SMILES: Clc1c(c(cc(c1)F)F)F
• Canonical SMILES: Fc1cc(F)c(c(c1)Cl)F
• InChI: InChI=1S/C6H2ClF3/c7-4-1-3(8)2-5(9)6(4)10/h1-2H
• InChIKey: DDJWCEIHPFJKRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2,3,5-trifluorobenzene
• IUPAC Traditional name: 1-chloro-2,3,5-trifluorobenzene
• Synonyms: 1-Chloro-2,3,5-trifluorobenzene; 2,3,5-Trifluorochlorobenzene 97%

Database IDs

• CAS Number: 2367-77-3
• MDL Number: MFCD00070763
• PubChem SID: 162085550
• PubChem CID: 2779254

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0053964
• LogD (pH = 7.4): 3.0053964
• Log P: 3.0053964
• Molar Refractivity: 31.512 cm^3
• Polarizability: 11.661879 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant