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653-35-0 molecular structure
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1-(chloromethyl)-2,3,4,5,6-pentafluorobenzene

ChemBase ID: 93132
Molecular Formular: C7H2ClF5
Molecular Mass: 216.535796
Monoisotopic Mass: 215.97651884
SMILES and InChIs

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

Cite this record

CBID:93132 http://www.chembase.cn/molecule-93132.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
653-35-0
EC Number
211-501-0
MDL Number
MFCD00040864
Beilstein Number
647807
PubChem SID
162079817
PubChem CID
69557

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2739975  LogD (pH = 7.4) 3.2739975 
Log P 3.2739975  Molar Refractivity 37.0069 cm3
Polarizability 13.28551 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
72°C/22mm expand Show data source
72°C/22mm expand Show data source
Density
1.590 expand Show data source
Refractive Index
1.443 expand Show data source
1.4430 expand Show data source
Storage Warning
Irritant/Lachrymatory expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
UN Number
UN2922 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
II expand Show data source
Risk Statements
20/21/22-34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Hazard statements
H301-H311-H331-H314-H318 expand Show data source
GHS Precautionary statements
P260-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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