1-chloro-3,4-difluoro-2-methyl-5-(trifluoromethyl)benzene

• ChemBase ID: 97199
• Molecular Formular: C8H4ClF5
• Molecular Mass: 230.562376
• Monoisotopic Mass: 229.99216891
• SMILES: FC(c1c(c(c(c(c1)Cl)C)F)F)(F)F
• Canonical SMILES: Clc1cc(c(c(c1C)F)F)C(F)(F)F
• InChI: InChI=1S/C8H4ClF5/c1-3-5(9)2-4(8(12,13)14)7(11)6(3)10/h2H,1H3
• InChIKey: YBFICYUOOXEMDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3,4-difluoro-2-methyl-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-chloro-3,4-difluoro-2-methyl-5-(trifluoromethyl)benzene
• Synonyms: 5-Chloro-2,3-difluoro-4-methylbenzotrifluoride 98%

Database IDs

• PubChem SID: 162104994
• PubChem CID: 44717489

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2539644
• LogD (pH = 7.4): 4.2539644
• Log P: 4.2539644
• Molar Refractivity: 42.3105 cm^3
• Polarizability: 15.076261 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true