2-chloro-1,3,4,5-tetrafluorobenzene

• ChemBase ID: 93102
• Molecular Formular: C6HClF4
• Molecular Mass: 184.5187528
• Monoisotopic Mass: 183.97029059
• SMILES: Fc1c(c(c(c(c1)F)Cl)F)F
• Canonical SMILES: Fc1c(F)cc(c(c1F)Cl)F
• InChI: InChI=1S/C6HClF4/c7-4-2(8)1-3(9)5(10)6(4)11/h1H
• InChIKey: YTQUXWFTGJNHDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,3,4,5-tetrafluorobenzene
• IUPAC Traditional name: 2-chloro-1,3,4,5-tetrafluorobenzene
• Synonyms: 2-Chloro-1,3,4,5-tetrafluorobenzene; 1-Chloro-3H-perfluorobenzene

Database IDs

• CAS Number: 5172-06-5
• MDL Number: MFCD09263730
• PubChem SID: 162079787
• PubChem CID: 12081869

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1480982
• LogD (pH = 7.4): 3.1480982
• Log P: 3.1480982
• Molar Refractivity: 31.7284 cm^3
• Polarizability: 11.646171 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118-125°C

Safety Information

• Storage Warning: Irritant