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
[5333-45-9]
1,2,3,5-Tetramethoxybenzene
[202288-73-1]
2-(Pyridin-3-ylmethoxy)aniline dihydrochloride
[5416-55-7]
2,2,6,6-Tetrakis(hydroxymethyl)cyclohexanol
[35989-28-7]
2,5-Dichloro-4-fluorobenzoic acid
[56517-33-0]
2-Bromo-4-isopropoxy-5-methoxybenzaldehyde

Phosphorus Compounds

[52378-69-5]
Diethyl trans-cinnamylphosphonate
[4671-77-6]
1,4-Butanediphosphonic acid
[60902-45-6]
n-Nonyl triphenylphosphonium bromide
[757-54-0]
Allylphosphonic acid dimethyl ester
[194931-67-4]
DIETHYL METHYLENEBISPHOSPHONATE-P,P'-DILITHIUM SALT
[3366-72-1]
P-TOLYL-PHOSPHONIC ACID

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