[3-(2-Cyanoacetyl)Phenyl] Diethyl Phosphate manufacturers and suppliers on PharmaCompass

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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

[3-(2-Cyanoacetyl)Phenyl] Diethyl Phosphate
1 2D Structure

[3-(2-Cyanoacetyl)Phenyl] Diethyl Phosphate

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

BUILDING BLOCK

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