1-(chloromethyl)-2,3,4,5,6-pentafluorobenzene

• ChemBase ID: 93132
• Molecular Formular: C7H2ClF5
• Molecular Mass: 216.535796
• Monoisotopic Mass: 215.97651884
• SMILES: Fc1c(c(c(c(c1F)F)F)F)CCl
• Canonical SMILES: ClCc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C7H2ClF5/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h1H2
• InChIKey: ZLNVRXFZTPRLIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-2,3,4,5,6-pentafluorobenzene
• IUPAC Traditional name: 1-(chloromethyl)-2,3,4,5,6-pentafluorobenzene
• Synonyms: Pentafluorobenzyl chloride 98%; 2,3,4,5,6-Pentafluorobenzyl chloride; alpha-Chloro-2,3,4,5,6-pentafluorotoluene; 2,3,4,5,6-Pentafluorobenzyl chloride; 1-(chloromethyl)-2,3,4,5,6-pentafluorobenzene; 2,3,4,5,6-五氟苄基氯

Database IDs

• CAS Number: 653-35-0
• EC Number: 211-501-0
• MDL Number: MFCD00040864
• Beilstein Number: 647807
• PubChem SID: 162079817
• PubChem CID: 69557

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2739975
• LogD (pH = 7.4): 3.2739975
• Log P: 3.2739975
• Molar Refractivity: 37.0069 cm^3
• Polarizability: 13.28551 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 72°C/22mm; 72°C/22mm
• Density: 1.590
• Refractive Index: 1.443; 1.4430

Safety Information

• Storage Warning: Irritant/Lachrymatory
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2922
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 20/21/22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H301-H311-H331-H314-H318
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A

Product Information

• Purity: 98%