Ketcher 09042011292D 1   1.00000     0.00000     0

  9  9  0     0  0            999 V2000
   10.0009  -10.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1349   -9.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1349   -8.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0009   -8.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8669   -8.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8669   -9.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7329   -8.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5989   -8.7742    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.7329   -7.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  1  6  1  0     0  0
  5  7  1  0     0  0
  7  8  1  0     0  0
  7  9  2  0     0  0
M  END
> <ID>
CHEBI:82275

> <NAME>
benzoyl chloride

> <DEFINITION>
An acyl chloride consisting of benzene in which a hydrogen is replaced by an acyl chloride group. It is an important chemical intermediate for the manufacture of other chemicals, dyes, perfumes, herbicides and pharmaceuticals.

> <STAR>
3

> <SYNONYM>
benzoic acid chloride; benzenecarbonyl chloride; alpha-chlorobenzaldehyde

> <IUPAC_NAME>
benzoyl chloride

> <FORMULA>
C7H5ClO

> <MASS>
140.570

> <MONOISOTOPIC_MASS>
140.00289

> <CHARGE>
0

> <SMILES>
ClC(=O)C1=CC=CC=C1

> <INCHI>
InChI=1S/C7H5ClO/c8-7(9)6-4-2-1-3-5-6/h1-5H

> <INCHIKEY>
PASDCCFISLVPSO-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
98-88-4

> <REAXYS_REGISTRY_NUMBER>
471389

> <CHEMIDPLUS>
98-88-4

> <KEGG_COMPOUND_ACCESSION>
C19168

> <NIST_CHEMISTRY_WEBBOOK>
98-88-4

> <WIKIPEDIA_ACCESSION>
Benzoyl_chloride

> <PUBMED_CITATION>
10476457; 1069541; 12371201; 14833424; 19697904; 24471690; 30372914; 3820773; 533824; 6957389; 7327367

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