Propanenitrile, 3-(phosphonooxy)-, barium salt (1:1)
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Basic information
- CAS
5015-38-3- Standard SMILES
N#CCCOP(=O)([O-])[O-].[Ba+2]- InChIKey
MRQIDZJGQMWVQR-UHFFFAOYSA-L- Molecular formula
- C3H4BaNO4P
- Average molar mass
- 286.37 g/mol
- Monoisotopic mass
- 286.893042
Names & identifiers
- Preferred name
- Propanenitrile, 3-(phosphonooxy)-, barium salt (1:1)
- IUPAC
- barium(2+);2-cyanoethyl phosphate
- English name
- Barium 2-cyanoethylphosphate
- Molecular formula
- C3H8BaNO4P
- Molecular weight
- 290.4
Names & synonyms
5015-38-3Propanenitrile, 3-(phosphonooxy)-, barium salt (1:1)EINECS 225-696-5DTXSID3063677RefChem:176314DTXCID2040783Barium 2-cyanoethyl phosphateBarium 2-Cyanoethylphosphatebarium(2+);2-cyanoethyl phosphate2-Cyanoethyl Phosphate, Barium Salt DihydrateMFCD000125882-Cyanoethylphosporic Acid Barium Salt
Show more names
BariuM β-Cyanoethyl PhosphateBARIUM 2-CYANOETHYL PHOSPHATE 2-HYDRATECyanoethylphosphate Barium Salt Dihydrate3-(phosphonooxy)-Propanenitrile barium salt(2-Cyanoethyl)oxyphosphonic acid barium salt3-(phosphonooxy)-propanenitrilbariumsalt(1:1)2-Cyanoethylphosporic Acid Barium Salt HydratePhosphoric acid barium 2-cyanoethyl ester salt
C3H4BaNO4Pbarium cyanoethyl phosphate2-Cyanoethyl Phosphate BariumSCHEMBL7216237AKOS015958763CS-W012218FC20640BP-30226
Database identifiers
- CAS
5015-38-3- PubChem CID
- 78714
- DTXSID
DTXSID3063677- EC Number
- 225-696-5
- Nikkaji
- J203.247C
Properties
Computed structural propertiesFilling in
- Topological polar surface area
- 96.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 152
Physicochemical properties
- Melting point
- 300 °C · >300°C
- solubility
- 1 M · 1 M HCl: soluble0.25g/5mL, clear, colorless
- BRN
- 5662807 · 5662807
- InChI
- 1S/C3H6NO4P.Ba.2H2O/c4-2-1-3-8-9(5,6)7;;;/h1,3H2,(H2,5,6,7);;2*1H2/q;+2;;/p-2
- InChIKey
- SFFRVKYTJRRUNW-UHFFFAOYSA-L
- SMILES
- O.O.[Ba++].[O-]P([O-])(=O)OCCC#N
- CAS DataBase Reference
- 5015 · 5015-38-3(CAS DataBase Reference)
- EPA Substance Registry System
- 3 · Propanenitrile, 3-(phosphonooxy)-, barium salt (1:1) (5015-38-3)
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H332
- Precautionary statements
- 261 · P261-P264-P270-P271-P301+P312-P304+P340+P312
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]；H332 (97.5%): Harmful if inhaled [Warning Acute toxicity, inhalation]
P261, P264, P270, P271, P301+P317, P304+P340, P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory InformationBarium 2-cyanoethyl: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (97.5%)；Acute Tox. 4 (97.5%)
Regulatory information
Regulatory InformationBarium 2-cyanoethyl: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- UN 2811 6.1/PG 3
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPropanenitrile, 3-(phosphonooxy)-, barium salt (1:1): ACTIVE
Applications
Uses2-Cyanoethyl phosphate barium salt dehydrate has been used in the chemical synthesis of 3′- and 5′-monophosphate derivatives of O6-alkyl-2′-deoxyguanosine.
UsesBarium 2-Cyanoethylphosphate Hydrate is a phosphorylating agent with a protecting group sensitive to mild alkali, useful as an intermediate in the synthesis of nucleotides.
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Related reactions
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Compound notes
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