CAS 5417-82-3 (1-Ethoxyethylidene)malononitrile (HCID 79450)

Names & identifiers

Preferred name: (1-Ethoxyethylidene)malononitrile
IUPAC: 2-(1-ethoxyethylidene)propanedinitrile
English name: (1-Ethoxyethylidene)malononitrile
Molecular formula: C7H8N2O
Molecular weight: 136.15

Names & synonyms

5417-82-3(1-Ethoxyethylidene)malononitrile2-(1-ethoxyethylidene)propanedinitrilePropanedinitrile, (1-ethoxyethylidene)-(1-Ethoxyethylidene)propanedinitrileDG9PY6W3QKEINECS 226-521-5NSC 11585BRN 0906913Propanedinitrile, 2-(1-ethoxyethylidene)-NSC-11585DTXSID1063855

Show more names

(1-Ethoxyethylidene)Malonitrile(1-ethoxyethylidene)-malononitril1-CYANO-2-ETHOXY-1-PROPENYL CYANIDE2-Cyano-3-ethoxy-3-Methylacrylonitrileα-Cyano-β-methyl-β-ethoxyacrylonitrile

4-03-00-01196 (Beilstein Handbook Reference)RefChem:68123DTXCID8041616Malononitrile, (1-ethoxyethylidene)-(6CI,7CI,8CI)226-521-5InChI=1/C7H8N2O/c1-3-10-6(2)7(4-8)5-9/h3H2,1-2H2-(1-Ethoxyethylidene)malononitrile1-Ethoxyethylidenemalononitrile

Database identifiers

CAS: 5417-82-3
PubChem CID: 79450
DTXSID: DTXSID1063855
UNII: DG9PY6W3QK
EC Number: 226-521-5
Nikkaji: J217.994F

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 56.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 217

Physicochemical properties

Melting point: 90 · 90-92 °C(lit.)
Boiling point: 250.42 °C · 250.42°C (rough estimate)
Density: 1.1778 · 1.1778 (rough estimate)
refractive index: 1.5769 · 1.5769 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform, Dichloromethane
form: Crystalline Powder and Chunks
color: White to beige
InChI: InChI=1S/C7H8N2O/c1-3-10-6(2)7(4-8)5-9/h3H2,1-2H3
InChIKey: BOSVWXDDFBSSIZ-UHFFFAOYSA-N
SMILES: C(#N)/C(=C(/OCC)\C)/C#N
CAS DataBase Reference: 5417 · 5417-82-3(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 9 PY6W3QK · DG9PY6W3QK
EPA Substance Registry System: Propanedinitrile, (1-ethoxyethylidene)- (5417-82-3)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-28-36/37/39-45
RIDADR: 3439 · UN 3439 6.1/PG 3
WGK Germany: 3 · 3
RTECS: 1510000 · TY1510000
TSCA: TSCA listed
HazardClass: 6.1 · 6.1(b)
PackingGroup: III
HS Code: 29269090 · 29269090
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Propanedinitrile, (1-ethoxyethylidene)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
rtecs: TY1510000
ridadr: UN 3439 6.1/PG 3
hs_code: 29269090
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
safety_code: 26-28-36/37/39-45
hazard_class: 6.1(b)
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
packing_group: III
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H319-H335
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P280-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationPropanedinitrile, 2-(1-ethoxyethylidene)-: ACTIVE

Applications · 3 items

UsesHerbicide and growth regulator.

Uses(1-Ethoxyethylidene)malononitrile was used in the synthesis of benzyl 5-amino-4-cyano-3-methyl-1H pyrazole-1-carboxylate and 2-amino-6-mercaptopyridine-3,5-dicarbonitrile derivatives.

General Description(1-Ethoxyethylidene)malononitrile is also referred as 2-(1-ethoxyethylidene)malononitrile.