1-(chlorodifluoromethyl)-2,3,4-trifluorobenzene

• ChemBase ID: 51976
• Molecular Formular: C7H2ClF5
• Molecular Mass: 216.535796
• Monoisotopic Mass: 215.97651884
• SMILES: C(c1c(c(c(cc1)F)F)F)(F)(F)Cl
• Canonical SMILES: Fc1ccc(c(c1F)F)C(Cl)(F)F
• InChI: InChI=1S/C7H2ClF5/c8-7(12,13)3-1-2-4(9)6(11)5(3)10/h1-2H
• InChIKey: ABQQQQSZBMOJAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chlorodifluoromethyl)-2,3,4-trifluorobenzene
• IUPAC Traditional name: 1-(chlorodifluoromethyl)-2,3,4-trifluorobenzene
• Synonyms: 1-(Chlorodifluoromethyl)-2,3,4-trifluorobenzene

Database IDs

• CAS Number: 653-35-0
• MDL Number: MFCD17168377
• PubChem SID: 162056739
• PubChem CID: 53443033

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4858868
• LogD (pH = 7.4): 3.4858868
• Log P: 3.4858868
• Molar Refractivity: 37.5157 cm^3
• Polarizability: 13.354479 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 72°C/22mm
• Density: 1.59

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%