3-(chloromethyl)-1,2,4,5-tetrafluorobenzene

• ChemBase ID: 93579
• Molecular Formular: C7H3ClF4
• Molecular Mass: 198.5453328
• Monoisotopic Mass: 197.98594066
• SMILES: Fc1c(cc(c(c1CCl)F)F)F
• Canonical SMILES: ClCc1c(F)c(F)cc(c1F)F
• InChI: InChI=1S/C7H3ClF4/c8-2-3-6(11)4(9)1-5(10)7(3)12/h1H,2H2
• InChIKey: NHCWIDIVEAKSAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-1,2,4,5-tetrafluorobenzene
• IUPAC Traditional name: 3-(chloromethyl)-1,2,4,5-tetrafluorobenzene
• Synonyms: 3-(Chloromethyl)-1,2,4,5-tetrafluorobenzene; 2,3,5,6-Tetrafluorobenzyl chloride

Database IDs

• CAS Number: 107267-44-7
• MDL Number: MFCD03001150
• PubChem SID: 162080264
• PubChem CID: 2782588

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1312957
• LogD (pH = 7.4): 3.1312957
• Log P: 3.1312957
• Molar Refractivity: 36.7905 cm^3
• Polarizability: 13.298521 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant