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16610-81-4 molecular structure
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(2E)-2-(4-chlorophenyl)-3-phenylprop-2-enenitrile

ChemBase ID: 296062
Molecular Formular: C15H10ClN
Molecular Mass: 239.6996
Monoisotopic Mass: 239.05017701
SMILES and InChIs

SMILES:
c1ccc(cc1)/C=C(/C#N)\c1ccc(cc1)Cl
Canonical SMILES:
N#C/C(=C/c1ccccc1)/c1ccc(cc1)Cl
InChI:
InChI=1S/C15H10ClN/c16-15-8-6-13(7-9-15)14(11-17)10-12-4-2-1-3-5-12/h1-10H/b14-10-
InChIKey:
JJGLLZWUWIKTAG-UVTDQMKNSA-N

Cite this record

CBID:296062 http://www.chembase.cn/molecule-296062.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-2-(4-chlorophenyl)-3-phenylprop-2-enenitrile
IUPAC Traditional name
(2E)-2-(4-chlorophenyl)-3-phenylprop-2-enenitrile
Synonyms
2-(4-Chlorophenyl)-3-phenylacrylonitrile
(E)-alpha-(4-Chlorophenyl)cinnamonitrile
(E)-α-(4-氯苯基)肉桂腈
CAS Number
16610-81-4
MDL Number
MFCD00082873
Beilstein Number
2331785
PubChem SID
180681593
PubChem CID
736231

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 736231 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.6328344  LogD (pH = 7.4) 4.6328344 
Log P 4.6328344  Molar Refractivity 71.2961 cm3
Polarizability 27.063862 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)
Melting Point
113-118°C expand Show data source
European Hazard Symbols
X expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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