Diethyl isocyanomethylphosphonate

CAT: 0926-FD181605-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0926-FD181605-01Size:1 g

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CAS Number

41003-94-5

Smiles

CCOP (=O) (C[N+]#[C-]) OCC

Molecular Formula

C6H12NO3P

Molecular Weight

177.14 g/mol

Controlled

Chemical Information

Diethyl (isocyanomethyl)phosphonate

CAS Number	41003-94-5
PubChem CID	2734699
IUPAC Name	1-[ethoxy(isocyanomethyl)phosphoryl]oxyethane
Molecular Formula	C6H12NO3P
Molecular Weight	177.14
XLogP	0
Topological Polar Surface Area	39.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	11
Formal Charge	0
Complexity	185

SMILES

CCOP(=O)(C[N+]#[C-])OCC

InChI

InChI=1S/C6H12NO3P/c1-4-9-11(8,6-7-3)10-5-2/h4-6H2,1-2H3

InChIKey

ICURVXBGGDVHDT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 41003-94-5

CID: 2734699

Formula: C6H12NO3P

MW: 177.14

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	177.14
XLogP3	0
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	177.05548024
Monoisotopic Mass	177.05548024
Topological Polar Surface Area	39.9 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	185
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
FD61056-01	Diethyl Chlorothiophosphate
FD21801-01	Diethyl phthalate
FD21796-01	Diethyl ethoxymethylidenemalonate
FD12154-01	Diethyl malonate
FD03598-01	Diethyl oxalate
QAA30097-01	Diethyl acetoxyethylphosphonate
AAA91919-01	Diethyl Acetylphosphonate
JBA00961-01	Diethyl methylphenylmalonate
DAA19524	Diethyl Diallylmalonate
FD167646-01	Diethyl sulfone

Catalog	Name
90027205	Diethyl isocyanomethylphosphonate, 97%
TRC-P359432-10MG	Diethyl phosphate-d10 (diethyl-d10)
D24360-01	Diethyl phosphonacetaldehyde diethyl acetal 98%
B9076	Butyronitrile Diethyl Malonate (Diethyl-3-cyanopropylmalonate)
070975	Diethyl Carbamyl Chloride (Diethyl Carbamoyl Chloride)
sc-202574A	Diethyl Pyrocarbonate
CS-T-81223	Mefenpyr-diethyl
T21158-01	Diethyl decanedioate
T40712-01	Diethyl fumarate
T207821-01	Diethyl malate