CAS 171082-32-9 2-[3-Cyano-4,5,5-trimethylfuran-2(5H)-ylidene]malononitrile (HCID 9990345)

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Basic information

CAS: 171082-32-9
Standard SMILES: CC1=C(C#N)C(=C(C#N)C#N)OC1(C)C
InChIKey: FLMBQNOAWLPZPJ-UHFFFAOYSA-N
Molecular formula: C11H9N3O
Average molar mass: 199.21 g/mol
Monoisotopic mass: 199.07456191

Names & identifiers

Preferred name: 2-[3-Cyano-4,5,5-trimethylfuran-2(5H)-ylidene]malononitrile
IUPAC: 2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile
English name: 2-(3-cyano-4,5,5-trimethyl-5H-furan-2-ylidene)malononitrile
Molecular formula: C11H9N3O
Molecular weight: 199.21

Names & synonyms

2-(3-Cyano-4,5,5-trimethylfuran-2(5H)-ylidene)malononitrile2-[3-Cyano-4,5,5-trimethylfuran-2(5H)-ylidene]malononitrileRefChem:455456888-086-3171082-32-92-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrilePropanedinitrile, (3-cyano-4,5,5-trimethyl-2(5H)-furanylidene)-2-(3-cyano-4,5,5-trimethyl-5H-furan-2-ylidene)malononitrileCHEMBL19145842-dicyanomethylene-3-cyano-4,5,5-trimethyl-2,5-dihydrofuran2-(3-cyano-4,5,5-trimethyl-2(5H)-furanylidene)propanedinitrile2-(3-cyano-4,5,5-trimethyl-2(5H)-furanylidene]propanedinitrile

Show more names

JACS-171082-32-9[3-Cyano-4,5,5-trimethyl-2(5H)-furanylidene]malononitrile2-dicyanomethylidene-3-cyano-4,5,5-trimethyl-2,5-dihydrofuranPropanedinitrile, 2-(3-cyano-4,5,5-trimethyl-2(5H)-furanylidene)-IN1602, 2-(3-Cyano-4,5,5-trimethylfuran-2(5H)-ylidene)malononitrile

MFCD29086918SCHEMBL404983orb32142872-(3-cyano-4,5,5-trimethyl-2-furylidene)propanedinitrileDTXSID60433759FLMBQNOAWLPZPJ-UHFFFAOYSA-NBDBM50357195XH1425

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 80.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 15
Formal charge: 0
Complexity: 504

Physicochemical properties

Melting point: 197.5 °C · 197.5 °C
Boiling point: 256.8 · 256.8±40.0 °C(Predicted)
Density: 1.2 · 1.20±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, stored under nitrogen
Appearance: Light yellow to light brown Solid
InChI: InChI=1S/C11H9N3O/c1-7-9(6-14)10(8(4-12)5-13)15-11(7,2)3/h1-3H3
InChIKey: FLMBQNOAWLPZPJ-UHFFFAOYSA-N
SMILES: C(#N)/C(=C1/C(C#N)=C(C)C(C)(C)O/1)/C#N
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.