Diethyl (1-cyanoethyl)phosphonate

HCID 282103

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Basic information

CAS: 29668-61-9
Standard SMILES: CCOP(=O)(OCC)C(C)C#N
InChIKey: UMLWEPGSWQNXQX-UHFFFAOYSA-N
Molecular formula: C7H14NO3P
Average molar mass: 191.16 g/mol
Monoisotopic mass: 191.07112994

Names & identifiers

Preferred name: Diethyl (1-cyanoethyl)phosphonate
IUPAC: 2-diethoxyphosphorylpropanenitrile
English name: Diethyl (1-cyanoethyl)phosphonate
Molecular formula: C7H14NO3P
Molecular weight: 191.16

Names & synonyms

Diethyl (1-cyanoethyl)phosphonateDTXSID20300175RefChem:586989DTXCID20251310626-587-929668-61-9diethyl(1-cyanoethyl)phosphonate2-diethoxyphosphorylpropanenitrileMFCD01457302NSC 135193Phosphonic acid, P-(1-cyanoethyl)-, diethyl esterDiethyl (1-cyanoethyl)phosphonate, 97%

Show more names

Diethyl P-(1-cyanoethyl)phosphonate2-(Diethoxyphosphinyl)propanenitrileDiethyl (1-cyanoethyl)phosphonate 97%1-Cyanoethylphosphonic acid diethyl ester

diethyl 1-cyanoethylphosphonateNSC135193Phosphonic acid, (1-cyanoethyl)-, diethyl esterSCHEMBL1249302-(diethylphosphono)propionitrile2-diethoxyphosphoryl-propionitrilediethyl(1-cyanoethyl)-phosphonateUMLWEPGSWQNXQX-UHFFFAOYSA-N

Database identifiers

CAS: 29668-61-9
PubChem CID: 282103
DTXSID: DTXSID20300175
EC Number: 626-587-9
Nikkaji: J410.642C

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 59.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 12
Formal charge: 0
Complexity: 210

Physicochemical properties

Boiling point: 140 · 140-141 °C11 mm Hg(lit.)
Density: 1.085 g/mL · 1.085 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.432(lit.)
Flash point: 230 °F · >230 °F
form: liquid
InChI: 1S/C7H14NO3P/c1-4-10-12(9,11-5-2)7(3)6-8/h7H,4-5H2,1-3H3
InChIKey: UMLWEPGSWQNXQX-UHFFFAOYSA-N
SMILES: CCOP(=O)(OCC)C(C)C#N
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-P264-P271-P280-P302+P352-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
RIDADR: 2927 · 2927
WGK Germany: 3 · 3
HazardClass: 6.1 · 6.1(a)
PackingGroup: II
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: 2927
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: 6.1(a)
Storage Class: 10 - Combustible liquids
packing_group: II
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 1 item

UsesNSC 135193 is an intermediate in the synthesis of 4-(1-Cyanoethyl)-1,2,3,4-tetrahydronaphthalene-1-carbonitrile (C979545), a component of the crude extract resulting from studies on the antifungal activity of Citrullus colocynthis against various plant pathogenic fungi.Oligomeric product in thermal polymerization of acrylonitrile/styrene system.