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4640-68-0,MFCD00067919
Catalog No.:AA003IDG
4640-68-0 | 3,4-Dichlorobenzoylacetonitrile
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Purity
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1g
95%
in stock  
$53.00   $37.00
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5g
95%
in stock  
$130.00   $91.00
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25g
95%
in stock  
$508.00   $356.00
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  • Technical Information
  • Properties
  • Literature
  • Request for Quotation
  • Q & A
  • Technical Information
  • Properties
  • Literature
Technical Information
Catalog Number:
AA003IDG
Chemical Name:
3,4-Dichlorobenzoylacetonitrile
CAS Number:
4640-68-0
Molecular Formula:
C9H5Cl2NO
Molecular Weight:
214.0481
MDL Number:
MFCD00067919
IUPAC Name:
3-(3,4-dichlorophenyl)-3-oxopropanenitrile
InChI:
InChI=1S/C9H5Cl2NO/c10-7-2-1-6(5-8(7)11)9(13)3-4-12/h1-2,5H,3H2
InChI Key:
HUEULXLHYYYTTP-UHFFFAOYSA-N
SMILES:
N#CCC(=O)c1ccc(c(c1)Cl)Cl
Properties
Computed Properties
 
Complexity:
245  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
212.975g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
214.045g/mol
Monoisotopic Mass:
212.975g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
40.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3  

Synonyms
 
3,4-Dichlorobenzoylacetonitrile 
3-(3,4-dichlorophenyl)-3-oxopropanenitrile 
SCHEMBL133027 
CTK3J7719 
DTXSID70374149 
ZINC156230 
ACT03815 
KS-00001QQ5 
ZX-AT008627 
OR7007 
SBB023812 
STK350866 
4640-68-0 
AKOS000173231 
BBV-068053 
CD-1389 
FCH5366653 
MCULE-1089860071 
RP12405 
RTR-017404 
10H-401S 
AJ-13748 
AK113157 
HUEULXLHYYYTTP-UHFFFAOYSA-N 
SY058522 
ZB006257 
3-(3,4-dichlorophenyl)-3-oxopropionitrile 
AX8081748 
DB-038155 
TR-017404 
FT-0604190 
ST24041409 
ST45123404 
X2658 
MFCD00067919 
MFCD00067919 (96%) 
C-5593 
EN300-136308 
640D680 
C-53870 
I01-7197 
J-510564 
C9H5Cl2NO 
2H-pyran-3,5(4H,6H)-dione 
ZINC00156230 
3-(3,4-dichloro-phenyl)-3-oxo-propionitrile 
CID2758063 
A7228 
AC1MBXAW 
PubChem12008 
ACMC-1ASPW 
dichlorophenyloxopropanenitrile 
Literature
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