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444-38-2 molecular structure
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2-chloro-1,3,5-tris(trifluoromethyl)benzene

ChemBase ID: 7041
Molecular Formular: C9H2ClF9
Molecular Mass: 316.5508088
Monoisotopic Mass: 315.97013172
SMILES and InChIs

SMILES:
c1c(cc(c(c1C(F)(F)F)Cl)C(F)(F)F)C(F)(F)F
Canonical SMILES:
Clc1c(cc(cc1C(F)(F)F)C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C9H2ClF9/c10-6-4(8(14,15)16)1-3(7(11,12)13)2-5(6)9(17,18)19/h1-2H
InChIKey:
OLWJWIMWBGMZJY-UHFFFAOYSA-N

Cite this record

CBID:7041 http://www.chembase.cn/molecule-7041.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1,3,5-tris(trifluoromethyl)benzene
IUPAC Traditional name
2-chloro-1,3,5-tris(trifluoromethyl)benzene
Synonyms
1-Chloro-2,4,6-tris(trifluoromethyl)benzene
2-Chloro-1,3,5-tris(trifluoromethyl)benzene 97%
CAS Number
444-38-2
MDL Number
MFCD00474652
PubChem SID
160970348
PubChem CID
2736718

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736718 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.210836  LogD (pH = 7.4) 5.210836 
Log P 5.210836  Molar Refractivity 48.7839 cm3
Polarizability 17.12296 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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