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

• ChemBase ID: 100758
• Molecular Formular: C7H3ClF4
• Molecular Mass: 198.5453328
• Monoisotopic Mass: 197.98594066
• SMILES: ClCc1c(c(c(c(c1)F)F)F)F
• Canonical SMILES: ClCc1cc(F)c(c(c1F)F)F
• InChI: InChI=1S/C7H3ClF4/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1H,2H2
• InChIKey: PVSKKLFYHHQKFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21622-18-4
• MDL Number: MFCD03001149
• PubChem SID: 162087464
• PubChem CID: 17750863

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: 13.296483 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive