3-chloro-1,2,4-trifluoro-5-(trifluoromethyl)benzene

• ChemBase ID: 29783
• Molecular Formular: C7HClF6
• Molecular Mass: 234.5262592
• Monoisotopic Mass: 233.96709703
• SMILES: C(c1c(c(c(c(c1)F)F)Cl)F)(F)(F)F
• Canonical SMILES: Fc1cc(c(c(c1F)Cl)F)C(F)(F)F
• InChI: InChI=1S/C7HClF6/c8-4-5(10)2(7(12,13)14)1-3(9)6(4)11/h1H
• InChIKey: RAWDTHWCIDAUPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1,2,4-trifluoro-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 3-chloro-1,2,4-trifluoro-5-(trifluoromethyl)benzene
• Synonyms: 3-Chloro-2,4,5-trifluorobenzotrifluoride

Database IDs

• MDL Number: MFCD11100529
• PubChem SID: 160993090
• PubChem CID: 22908418

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8832448
• LogD (pH = 7.4): 3.8832448
• Log P: 3.8832448
• Molar Refractivity: 37.4857 cm^3
• Polarizability: 13.475323 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%