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

• ChemBase ID: 97227
• Molecular Formular: C8H3Cl2F5
• Molecular Mass: 265.007436
• Monoisotopic Mass: 263.95319656
• SMILES: Fc1c(cc(c(c1F)CCl)Cl)C(F)(F)F
• Canonical SMILES: ClCc1c(Cl)cc(c(c1F)F)C(F)(F)F
• InChI: InChI=1S/C8H3Cl2F5/c9-2-3-5(10)1-4(8(13,14)15)7(12)6(3)11/h1H,2H2
• InChIKey: ZTNUECWBCHSTHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-(chloromethyl)-3,4-difluoro-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-chloro-2-(chloromethyl)-3,4-difluoro-5-(trifluoromethyl)benzene
• Synonyms: 6-Chloro-2,3-difluoro-4-(trifluoromethyl)benzyl chloride 96%

Database IDs

• MDL Number: MFCD03701041
• PubChem SID: 162083838
• PubChem CID: 44717492

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.327785
• LogD (pH = 7.4): 4.327785
• Log P: 4.327785
• Molar Refractivity: 47.1362 cm^3
• Polarizability: 17.11917 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant