CAS 10123-62-3 Diethyl (2-cyanoethyl)phosphonate (HCID 82369)

Names & identifiers

Preferred name: Diethyl (2-cyanoethyl)phosphonate
IUPAC: 3-diethoxyphosphorylpropanenitrile
English name: DIETHYL (2-CYANOETHYL)PHOSPHONATE 95
Molecular formula: C7H14NO3P
Molecular weight: 191.16

Names & synonyms

Diethyl (2-cyanoethyl)phosphonateDiethyl 2-cyanoethanephosphonateNSC 43781NSC 74863Phosphonic acid, (2-cyanoethyl)-, diethyl ester2-Cyanoethanephosphonic acid diethyl esterAI3-16155EINECS 233-327-4beta-(Diethoxyphosphinyl)propionitrileEthanephosphonic acid, 2-cyano-, diethyl esterBRN 1775584DTXSID80143803

Show more names

Diethyl 2-cyanoethanephosphona3-(Diethylphosphono)propionitrileDIETHYL (2-CYANOETHYL)PHOSPHONATE 95

4-04-00-03620 (Beilstein Handbook Reference)RefChem:133367DTXCID0066294233-327-410123-62-33-diethoxyphosphorylpropanenitrilePhosphonic acid, P-(2-cyanoethyl)-, diethyl esterMFCD00013825

Database identifiers

CAS: 10123-62-3
PubChem CID: 82369
DTXSID: DTXSID80143803
EC Number: 233-327-4
Nikkaji: J43.004H

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 59.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 12
Formal charge: 0
Complexity: 198

Physicochemical properties

Boiling point: 110 °C/0.1 · 110 °C/0.1 mmHg (lit.)
Density: 1.08 g/mL · 1.08 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.4380(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Store at room temperature
Appearance: Colorless to light yellow Liquid
InChI: 1S/C7H14NO3P/c1-3-10-12(9,11-4-2)7-5-6-8/h3-5,7H2,1-2H3
InChIKey: LDOZIDLMPNCNDI-UHFFFAOYSA-N
SMILES: CCOP(=O)(CCC#N)OCC
EWG's Food Scores: 1 · 1
UNSPSC Code: 12352108 · 12352108
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
RTECS: 6650000 · KI6650000
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, 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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
rtecs: KI6650000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications · 2 items

UsesDiethyl (2-cyanoethyl)phosphonate, is a useful reactant used in various chemical synthesis such as in synthesis of lipophilic oxoamides with activity against phospholipase A2, Triose phosphate isomerase of muscle inhibitors, and also in base-catalyzed stereospecific anti-Markovnikov addition.

UsesReactant for:Heteroatom-directed alkyl cyanation of alkynesUse as a fluorescent substrate for carbon-phosphorous lyaseMicrowave-assisted cleavage of phosphate, phosphonate, and phorphoramide estersAmination and stereoselective olefination for synthesis of HIV-1 antiviralsReactant for synthesis of: Base-catalyzed stereospecific anti-Markovnikov addition reactantsLipophilic oxoamides with activity against phospholipase A2Triose phosphate isomerase of muscle inhibitors