1-chloro-3-fluoro-4-methyl-2-(trifluoromethyl)benzene

• ChemBase ID: 32011
• Molecular Formular: C8H5ClF4
• Molecular Mass: 212.5719128
• Monoisotopic Mass: 212.00159072
• SMILES: C(c1c(c(ccc1Cl)C)F)(F)(F)F
• Canonical SMILES: Clc1ccc(c(c1C(F)(F)F)F)C
• InChI: InChI=1S/C8H5ClF4/c1-4-2-3-5(9)6(7(4)10)8(11,12)13/h2-3H,1H3
• InChIKey: OXDBCVFGACYJMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-fluoro-4-methyl-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-chloro-3-fluoro-4-methyl-2-(trifluoromethyl)benzene
• Synonyms: 6-Chloro-2-fluoro-3-methylbenzotrifluoride

Database IDs

• MDL Number: MFCD11226667
• PubChem SID: 160995318
• PubChem CID: 45790600

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1112623
• LogD (pH = 7.4): 4.1112623
• Log P: 4.1112623
• Molar Refractivity: 42.0941 cm^3
• Polarizability: 15.126442 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%