3-Cyclopropyl-3-oxopropanenitrile

HCID 9812763CAS 118431-88-2

Substructure search Find similar structures

Basic information

Standard SMILES: N#CCC(=O)C1CC1
InChIKey: SDARMQNRQJBGQE-UHFFFAOYSA-N
Molecular formula: C6H7NO
Average molar mass: 109.13 g/mol
Monoisotopic mass: 109.05276384

Names & identifiers

Preferred name: 3-Cyclopropyl-3-oxopropanenitrile
IUPAC: 3-cyclopropyl-3-oxopropanenitrile
English name: 3-Cyclopropyl-3-oxopropanenitrile
Molecular formula: C6H7NO
Molecular weight: 109.13

Names & synonyms

3-cyclopropyl-3-oxopropanenitrile118431-88-2DTXSID90431006RefChem:278852DTXCID70381838815-512-73-CYCLOPROPYL-3-OXO-PROPIONITRILEMFCD041143923-cyclopropyl-3-oxo-propanenitrile3-cyclopropyl-3-oxopropionitrilebeta-oxo-Cyclopropylpropanenitrile3-(Cyclopropyl)-3-oxopropanenitrile

Show more names

β-oxo-Cyclopropylpropanenitrileb-Oxo-cyclopropanepropanenitrileCyclopropanepropanenitrile, β-oxo-3-Cyclopropyl-3-oxopropanenitrile - [C12507]

AKOS007930918PB26127CS-11069EN300-346483-cycloprAM806869FT-0764946SCHEMBL752095

Database identifiers

CAS: 118431-88-2
PubChem CID: 9812763
DTXSID: DTXSID90431006
EC Number: 815-512-7
Nikkaji: J1.941.925H

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 40.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 8
Formal charge: 0
Complexity: 149

Physicochemical properties

Boiling point: 124 · 124-128 °C(Press: 21 Torr)
Density: 1.156 · 1.156±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
pka: 9.9 · 9.90±0.20(Predicted)
Appearance: Colorless to light yellow Liquid
InChI: InChI=1S/C6H7NO/c7-4-3-6(8)5-1-2-5/h5H,1-3H2
InChIKey: SDARMQNRQJBGQE-UHFFFAOYSA-N
SMILES: C1(C(CC#N)=O)CC1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H312-H332
Precautionary statements: 280 · P280
HS Code: 2926907090 · 2926907090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H227 (100%): Combustible liquid [Warning Flammable liquids]

P210, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 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 CategoriesFlam. Liq. 4 (100%)

Safety data

hs_code: 2926907090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H312-H332
Precautionary statements: P280

Chemistry & industry

Applications · 2 items

Usesβ-oxo-Cyclopropylpropanenitrile is used in the synthesis of novel 5-amino pyrazole derivatives against carcinogenesis present in breast cancer cell lines. Also aids in the structure based design and synthesis of N-pyrazole and N’-thiazole urea inhibitors of MAP kinase p38α.

Uses3-cyclopropyl-3-oxopropanenitrile is used in the synthesis of novel 5-amino pyrazole derivatives against carcinogenesis present in breast cancer cell lines. Also aids in the structure based design and s ynthesis of N-pyrazole and N’thiazole urea inhibitors of MAP kinase p38α.