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Technical details about [3-(2-Cyanoacetyl)Phenyl] Diethyl Phosphate, learn more about the structure, uses, toxicity, action, side effects and more

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2D Structure
1. Also known as: [3-(2-cyanoacetyl)phenyl] diethyl phosphate, Beta-ketonitrile 5h, Chembl226711, Bdbm16190, Zinc14960889, Phosphoric acid, 3-(cyanoacetyl)phenyl diethyl ester
Molecular Formula
C13H16NO5P
Molecular Weight
297.24  g/mol
InChI Key
QAKLCHHPNCSIJW-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[3-(2-cyanoacetyl)phenyl] diethyl phosphate
2.1.2 InChI
InChI=1S/C13H16NO5P/c1-3-17-20(16,18-4-2)19-12-7-5-6-11(10-12)13(15)8-9-14/h5-7,10H,3-4,8H2,1-2H3
2.1.3 InChI Key
QAKLCHHPNCSIJW-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCOP(=O)(OCC)OC1=CC=CC(=C1)C(=O)CC#N
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. [3-(2-cyanoacetyl)phenyl] Diethyl Phosphate

2. Beta-ketonitrile 5h

3. Chembl226711

4. Bdbm16190

5. Zinc14960889

6. Phosphoric Acid, 3-(cyanoacetyl)phenyl Diethyl Ester

2.3 Create Date
2007-09-14
3 Chemical and Physical Properties
Molecular Weight 297.24 g/mol
Molecular Formula C13H16NO5P
XLogP31.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass297.07660961 g/mol
Monoisotopic Mass297.07660961 g/mol
Topological Polar Surface Area85.6 Ų
Heavy Atom Count20
Formal Charge0
Complexity406
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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