1-chloro-4-fluoro-2-(trifluoromethyl)benzene

• ChemBase ID: 58864
• Molecular Formular: C7H3ClF4
• Molecular Mass: 198.5453328
• Monoisotopic Mass: 197.98594066
• SMILES: C(c1c(ccc(c1)F)Cl)(F)(F)F
• Canonical SMILES: Fc1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C7H3ClF4/c8-6-2-1-4(9)3-5(6)7(10,11)12/h1-3H
• InChIKey: CBMMVERXHJUMCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-fluoro-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-chloro-4-fluoro-2-(trifluoromethyl)benzene
• Synonyms: 2-Chloro-5-fluorobenzotrifluoride; 1-Chloro-4-fluoro-2-(trifluoroMethyl)benzene

Database IDs

• CAS Number: 89634-75-3
• MDL Number: MFCD07782058
• PubChem SID: 162063627
• PubChem CID: 13609145

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.597841
• LogD (pH = 7.4): 3.597841
• Log P: 3.597841
• Molar Refractivity: 37.0529 cm^3
• Polarizability: 13.429438 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76°C/80mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%