2-chloro-1,3-difluoro-4-(trifluoromethyl)benzene

• ChemBase ID: 29971
• Molecular Formular: C7H2ClF5
• Molecular Mass: 216.535796
• Monoisotopic Mass: 215.97651884
• SMILES: C(c1c(c(c(cc1)F)Cl)F)(F)(F)F
• Canonical SMILES: Fc1ccc(c(c1Cl)F)C(F)(F)F
• InChI: InChI=1S/C7H2ClF5/c8-5-4(9)2-1-3(6(5)10)7(11,12)13/h1-2H
• InChIKey: CYFUOBOYBXLKCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,3-difluoro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-chloro-1,3-difluoro-4-(trifluoromethyl)benzene
• Synonyms: 3-Chloro-2,4-difluorobenzotrifluoride; 3-Chloro-2,4-difluorobenzotrifluoride 98%

Database IDs

• CAS Number: 120770-03-8
• MDL Number: MFCD04972709
• PubChem SID: 160993278
• PubChem CID: 14392622

CALCULATED PROPERTIES

• 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: 13.450399 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 131-132°C

Safety Information

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

Product Information

• Purity: 95%