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

ChemBase ID: 134623
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
InChIKey:
JJGLLZWUWIKTAG-UHFFFAOYSA-N

Cite this record

CBID:134623 http://www.chembase.cn/molecule-134623.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-chlorophenyl)-3-phenylprop-2-enenitrile
IUPAC Traditional name
2-(4-chlorophenyl)-3-phenylprop-2-enenitrile
Synonyms
E-α-(4-Chlorophenyl)cinnamonitrile
CAS Number
16610-81-4
MDL Number
MFCD00082873
PubChem SID
162228899
24881121
PubChem CID
736230

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
586471 external link Add to cart Please log in.
Data Source Data ID
PubChem 736230 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
113-117 °C(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
41-42/43 expand Show data source
Safety Statements
22-26-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H317-H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
ClC6H4C(CN)=CHC6H5 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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