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157764-10-8 molecular structure
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2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]acetonitrile

ChemBase ID: 51741
Molecular Formular: C8H4ClF3N2
Molecular Mass: 220.5789696
Monoisotopic Mass: 220.00151048
SMILES and InChIs

SMILES:
C(c1cc(c(nc1)CC#N)Cl)(F)(F)F
Canonical SMILES:
N#CCc1ncc(cc1Cl)C(F)(F)F
InChI:
InChI=1S/C8H4ClF3N2/c9-6-3-5(8(10,11)12)4-14-7(6)1-2-13/h3-4H,1H2
InChIKey:
QSFVBRUYPUNIPH-UHFFFAOYSA-N

Cite this record

CBID:51741 http://www.chembase.cn/molecule-51741.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]acetonitrile
IUPAC Traditional name
2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]acetonitrile
Synonyms
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetonitrile
2-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-acetonitrile
2-(3-Chloro-5-(trifluoroMethyl)pyridin-2-yl)acetonitrile
[3-chloro-5-(trifluoromethyl)pyridin-2-yl]acetonitrile
CAS Number
157764-10-8
MDL Number
MFCD08444379
PubChem SID
162056504
PubChem CID
16227272

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.168662  H Acceptors
H Donor LogD (pH = 5.5) 2.318984 
LogD (pH = 7.4) 2.3189397  Log P 2.319014 
Molar Refractivity 44.5945 cm3 Polarizability 16.258377 Å3
Polar Surface Area 36.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
34 - 36°C expand Show data source
Boiling Point
180 °C @ 0.9 mBar expand Show data source
180°C@0.9mBar expand Show data source
Hydrophobicity(logP)
1.839 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
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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