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13014-48-7 | Benzeneacetonitrile, 4-chloro-α-oxo-
CAS No: 13014-48-7 Catalog No: AG000U22 MDL No:MFCD06658396
Product Description
Catalog Number:
AG000U22
Chemical Name:
Benzeneacetonitrile, 4-chloro-α-oxo-
CAS Number:
13014-48-7
Molecular Formula:
C8H4ClNO
Molecular Weight:
165.5765
MDL Number:
MFCD06658396
IUPAC Name:
4-chlorobenzoyl cyanide
InChI:
InChI=1S/C8H4ClNO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4H
InChI Key:
UDBBCXDMJVNFLI-UHFFFAOYSA-N
SMILES:
N#CC(=O)c1ccc(cc1)Cl
Properties
Complexity:
197
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
164.998g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
165.576g/mol
Monoisotopic Mass:
164.998g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
40.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
Literature
| Title | Journal |
|---|---|
| Quantitative evaluation of the mechanism of electroreduction of benzoyl cyanides. | The Journal of organic chemistry 20070119 |
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