CAS 33898-90-7 2-Thenoylacetonitrile (HCID 141853)

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Basic information

CAS: 33898-90-7
Standard SMILES: N#CCC(=O)c1cccs1
InChIKey: XWWUQBHVRILEPB-UHFFFAOYSA-N
Molecular formula: C7H5NOS
Average molar mass: 151.19 g/mol
Monoisotopic mass: 151.00918478

Names & identifiers

Preferred name: 2-Thenoylacetonitrile
IUPAC: 3-oxo-3-thiophen-2-ylpropanenitrile
English name: 2-THENOYLACETONITRILE
Molecular formula: C7H5NOS
Molecular weight: 151.19

Names & synonyms

2-Thenoylacetonitrile33898-90-73-oxo-3-(thiophen-2-yl)propanenitrileDTXSID50187517RefChem:483704DTXCID10110008627-460-03-Oxo-3-(2-Thienyl)Propionitrile3-oxo-3-(2-thienyl)propanenitrileMFCD000525863-oxo-3-thiophen-2-ylpropanenitrile2-THIENOYLACETONITRILE

Show more names

BUTTPARK 33\12-71TIMTEC-BB SBB0058142-THENOYLACETONITRILOxo-3-(2-thienyl)propio2-(Cyanoacetyl)thiophene2-Thenoylacetonitrile,96%2-(2-Thenoyl)acetonitrile2-Thenoylacetonitrile ,98%

3-OXO-3-THIOPHEN-2-YLPROPIONITRILE2-(thiophene-2-carbonyl)acetonitrile3-Oxo-3-thiophen-2-yl-propionitrileCDS1_0005152-Thenoyl acetonitrile2-thiophenoylacetonitrile3-(2-THIENYL)-3-OXOPROPANENITRILEMaybridge1_002803

Database identifiers

CAS: 33898-90-7
PubChem CID: 141853
DTXSID: DTXSID50187517
ChEMBL: CHEMBL3251052
EC Number: 627-460-0
Nikkaji: J308.300D

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 69.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 181

Physicochemical properties

Melting point: 134 · 134-138 °C
Boiling point: 360 °C · 360°C (rough estimate)
Density: 1.217 · 1.2170 (rough estimate)
refractive index: 1.55 · 1.5500 (estimate)
storage temp.: -20 °C · Keep in dark place,Sealed in dry,Store in freezer, under -20°C
solubility: Dichloromethane, Methanol
pka: 7.46 · 7.46±0.10(Predicted)
form: Solid
color: Off-White to Light Green Cyrstalline
BRN: 111990 · 111990
InChI: 1S/C7H5NOS/c8-4-3-6(9)7-2-1-5-10-7/h1-2,5H,3H2
InChIKey: XWWUQBHVRILEPB-UHFFFAOYSA-N
SMILES: O=C(CC#N)c1cccs1
CAS DataBase Reference: 33898 · 33898-90-7(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.