1-chloro-3-fluoro-4-methyl-2-(2,2,2-trifluoroethyl)benzene

• ChemBase ID: 32010
• Molecular Formular: C9H7ClF4
• Molecular Mass: 226.5984928
• Monoisotopic Mass: 226.01724078
• SMILES: c1(c(c(c(cc1)C)F)CC(F)(F)F)Cl
• Canonical SMILES: Clc1ccc(c(c1CC(F)(F)F)F)C
• InChI: InChI=1S/C9H7ClF4/c1-5-2-3-7(10)6(8(5)11)4-9(12,13)14/h2-3H,4H2,1H3
• InChIKey: SVYWFYHMFHLJJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-fluoro-4-methyl-2-(2,2,2-trifluoroethyl)benzene
• IUPAC Traditional name: 1-chloro-3-fluoro-4-methyl-2-(2,2,2-trifluoroethyl)benzene
• Synonyms: 1-Chloro-3-fluoro-4-methyl-2-(2,2,2-trifluoroethyl)benzene

Database IDs

• MDL Number: MFCD11226665
• PubChem SID: 160995317
• PubChem CID: 45790598

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3815656
• LogD (pH = 7.4): 4.3815656
• Log P: 4.3815656
• Molar Refractivity: 46.5459 cm^3
• Polarizability: 16.82901 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%