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| CAS No.: | 5015-38-3 |
|---|---|
| Name: | BARIUM 2-CYANOETHYLPHOSPHATE |
| Molecular Structure: | |
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| Formula: | C3H4BaNO4P |
| Molecular Weight: | 286.37 |
| Synonyms: | Hydracrylonitrile,dihydrogen phosphate (ester), barium salt (1:1) (6CI,7CI,8CI);2-Cyanoethylphosphate barium salt;Barium 2-cyanoethyl phosphate;Barium b-cyanoethyl phosphate; |
| EINECS: | 225-696-5 |
| Melting Point: | >300°C |
| Boiling Point: | 404.6 °C at 760 mmHg |
| Flash Point: | 198.5 °C |
| Hazard Symbols: | R20/22:Harmful by inhalation and if swallowed.; |
| Risk Codes: | 20/22 |
| Safety: | 28 |
| PSA: | 106.02000 |
| LogP: | 0.88578 |
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Specification
The Propanenitrile,3-(phosphonooxy)-, barium salt (1:1), with the CAS registry number 5015-38-3 and EINECS registry number 225-696-5, has the systematic name of barium 2-cyanoethyl phosphate. It is always used as the intermediate in the synthesis of nucleotides. And the molecular formula of the chemical is C3H4BaNO4P.
The characteristics of Propanenitrile,3-(phosphonooxy)-, barium salt (1:1) are as followings: (1)ACD/LogP: -1.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -5.31; (4)ACD/LogD (pH 7.4): -6.24; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 100.36 Å2; (13)Flash Point: 198.5 °C; (14)Enthalpy of Vaporization: 71.99 kJ/mol; (15)Boiling Point: 404.6 °C at 760 mmHg; (16)Vapour Pressure: 1.12E-07 mmHg at 25°C.
You should be cautious while dealing with this chemical. It is harmful by inhalation and if swallowed . Therefore, you had better take the following instructions: After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer).
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [Ba+2].[O-]P([O-])(=O)OCCC#N
(2)InChI: InChI=1/C3H6NO4P.Ba/c4-2-1-3-8-9(5,6)7;/h1,3H2,(H2,5,6,7);/q;+2/p-2
(3)InChIKey: MRQIDZJGQMWVQR-NUQVWONBAZ