diethyl cyanomethylphosphonate - CAS 2537-48-6

Catalog:	BB043630
Product Name:	diethyl cyanomethylphosphonate
CAS:	2537-48-6
Synonyms:	LABOTEST-BB LT00233137; DEPAN; CYANOMETHANEPHOSPHONIC ACID DIETHYL ESTER; CYANOMETHYLPHOSPHONIC ACID DIETHYL ESTER; DIETHYL CYANOMETHYLPHOSPHONATE; (DIETHYLPHOSPHONO)ACETONITRILE; (Cyanomethyl)diethoxyphosphine oxide; 2-(Diethylphosphonyl)acetonitrile
Application:	Wittig reagent.

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	2-diethoxyphosphorylacetonitrile
Description:	Wittig reagent.
Molecular Weight:	177.14
Molecular Formula:	C6H12NO3P
Canonical SMILES:	CCOP(=O)(CC#N)OCC
InChI:	InChI=1S/C6H12NO3P/c1-3-9-11(8,6-5-7)10-4-2/h3-4,6H2,1-2H3
InChI Key:	KWMBADTWRIGGGG-UHFFFAOYSA-N
Purity:	98 %
Density:	1.095 g/cm³
Appearance:	Clear oil

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Related Functional Groups

Oxygen Compounds

[544-62-7]
Batyl alcohol
[134769-80-5]
3-Methylphenylacetaldehyde dimethyl acetal
[77987-49-6]
Z-Glycinol
[52378-69-5]
Diethyl trans-cinnamylphosphonate
[5896-75-3]
(Z)-N-(4-Phenylpiperazin-1-yl)-1-(2,3,4-trimethoxyphenyl)methanimine
[1035840-45-9]
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid

Phosphorus Compounds

[84962-98-1]
3-(Trihydroxysilyl)propyl methylphosphonate, monosodium salt solution
[2404-75-3]
Diethyl n-butanephosphonate
[55552-24-4]
Ethyl (diphenylphosphino)acetate
[35051-50-4]
Ethyl 2-(diethoxyphosphoryl)-3-methylbutanoate
[20345-61-3]
Ethyl 2-(diethoxyphosphoryl)prop-2-enoate
[28845-75-2]
Ethyl 2,2-dibromodiethylphosphonoacetate

GHS Hazard Statement:	H302 (32.81%): Harmful if swallowed [Warning Acute toxicity, oral]; H315 (71.88%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (10.94%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement:	P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501
Signal Word:	Warning

Complexity:	185
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	177.05548024
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	177.05548024
Rotatable Bond Count:	5
Topological Polar Surface Area:	59.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0