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157021-61-9 molecular structure
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2,6-dichloro-4-(trifluoromethyl)benzonitrile

ChemBase ID: 8977
Molecular Formular: C8H2Cl2F3N
Molecular Mass: 240.0093896
Monoisotopic Mass: 238.95163909
SMILES and InChIs

SMILES:
c1(cc(cc(c1C#N)Cl)C(F)(F)F)Cl
Canonical SMILES:
N#Cc1c(Cl)cc(cc1Cl)C(F)(F)F
InChI:
InChI=1S/C8H2Cl2F3N/c9-6-1-4(8(11,12)13)2-7(10)5(6)3-14/h1-2H
InChIKey:
NCXSSFQXQAOREM-UHFFFAOYSA-N

Cite this record

CBID:8977 http://www.chembase.cn/molecule-8977.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-dichloro-4-(trifluoromethyl)benzonitrile
IUPAC Traditional name
2,6-dichloro-4-(trifluoromethyl)benzonitrile
Synonyms
2,6-Dichloro-4-(trifluoromethyl)benzonitrile
4-Cyano-3,5-dichlorobenzotrifluoride
4-Cyano-3,5-dichloro-alpha,alpha,alpha-trifluorotoluene
2,6-Dichloro-4-(trifluoromethyl)benzonitrile 97%
CAS Number
157021-61-9
MDL Number
MFCD00220879
PubChem SID
160972284
PubChem CID
2736870

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9152799  LogD (pH = 7.4) 3.9152799 
Log P 3.9152799  Molar Refractivity 47.3629 cm3
Polarizability 17.397274 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
66°C/1mm expand Show data source
Storage Warning
TOXIC expand Show data source
Toxic/Harmful/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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