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52200-16-5 molecular structure
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(2E)-2-[(E)-4-chlorobenzoyl]-3-(dimethylamino)prop-2-enenitrile

ChemBase ID: 43741
Molecular Formular: C12H11ClN2O
Molecular Mass: 234.68154
Monoisotopic Mass: 234.05599066
SMILES and InChIs

SMILES:
c1c(ccc(c1)C(=O)/C(=C/N(C)C)/C#N)Cl
Canonical SMILES:
CN(/C=C(/C(=O)c1ccc(cc1)Cl)\C#N)C
InChI:
InChI=1S/C12H11ClN2O/c1-15(2)8-10(7-14)12(16)9-3-5-11(13)6-4-9/h3-6,8H,1-2H3/b10-8+
InChIKey:
BVQNAFCXKKEMQX-CSKARUKUSA-N

Cite this record

CBID:43741 http://www.chembase.cn/molecule-43741.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-2-[(E)-4-chlorobenzoyl]-3-(dimethylamino)prop-2-enenitrile
2-(4-chlorobenzoyl)-3-(dimethylamino)prop-2-enenitrile
IUPAC Traditional name
(2E)-2-[(E)-4-chlorobenzoyl]-3-(dimethylamino)prop-2-enenitrile
2-(4-chlorobenzoyl)-3-(dimethylamino)prop-2-enenitrile
Synonyms
2-(4-Chlorobenzoyl)-3-(dimethylamino)acrylonitrile
2-(4-Chlorobenzoyl)-3-(dimethylamino)acrylonitrile
3-(4-Chlorophenyl)-2-[(dimethylamino)methylene]-3-oxopropanenitrile 95%
CAS Number
52200-16-5
MDL Number
MFCD03453096
PubChem SID
162048504
PubChem CID
10823620

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10823620 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2909708  LogD (pH = 7.4) 2.2911227 
Log P 2.2911246  Molar Refractivity 64.6714 cm3
Polarizability 24.04218 Å3 Polar Surface Area 44.1 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
110 - 112 °C expand Show data source
110-112°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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