1-chloro-2,3-difluoro-5-(trifluoromethyl)benzene

• ChemBase ID: 7402
• Molecular Formular: C7H2ClF5
• Molecular Mass: 216.535796
• Monoisotopic Mass: 215.97651884
• SMILES: c1(c(c(cc(c1)C(F)(F)F)Cl)F)F
• Canonical SMILES: Fc1cc(cc(c1F)Cl)C(F)(F)F
• InChI: InChI=1S/C7H2ClF5/c8-4-1-3(7(11,12)13)2-5(9)6(4)10/h1-2H
• InChIKey: RZMVFJHGONCXQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2,3-difluoro-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-chloro-2,3-difluoro-5-(trifluoromethyl)benzene
• Synonyms: 3-Chloro-4,5-difluorobenzotrifluoride; 1-Chloro-2,3-difluoro-5-(trifluoromethyl)benzene; 3-Chloro-alpha,alpha,alpha,4,5-pentafluorotoluene; 3-Chloro-4,5-difluorobenzotrifluoride 97%

Database IDs

• CAS Number: 77227-99-7
• MDL Number: MFCD00153090
• PubChem SID: 160970709
• PubChem CID: 2736496

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.740543
• LogD (pH = 7.4): 3.740543
• Log P: 3.740543
• Molar Refractivity: 37.2693 cm^3
• Polarizability: 13.430844 Å^3
• Polar Surface Area: 0.0 Å^2

PROPERTIES

Physical Property

• Boiling Point: 122°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%