3-Oxobutyronitrile

HCID 75579

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Basic information

CAS: 2469-99-0
Standard SMILES: CC(=O)CC#N
InChIKey: OPXYNEYEDHAXOM-UHFFFAOYSA-N
Molecular formula: C4H5NO
Average molar mass: 83.09 g/mol
Monoisotopic mass: 83.03711378

Names & identifiers

Preferred name: 3-Oxobutyronitrile
IUPAC: 3-oxobutanenitrile
English name: 3-Oxobutanenitrile
Molecular formula: C4H5NO
Molecular weight: 83.09

Names & synonyms

3-oxobutanenitrile2469-99-03-OxobutyronitrileEINECS 219-590-8DTXSID90179431RefChem:504704DTXCID20101922219-590-8Butanenitrile, 3-oxo-3-oxo-butyronitrilecyanoacetoneacetoacetonitrile

Show more names

3-oxobutanenitrile, 95%min

MFCD058613813-?OxobutanenitrileCyanacetona-CyanoacetoneAcetylacetonitrile1-cyano-2-propanonealpha-acetylacetonitrile3-Oxobutanenitrile,96%

Database identifiers

CAS: 2469-99-0
PubChem CID: 75579
DTXSID: DTXSID90179431
EC Number: 219-590-8
Nikkaji: J27.729K

Properties

Computed structural properties

XLogP: -0.2
Topological polar surface area: 40.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 6
Formal charge: 0
Complexity: 97.4

Physicochemical properties

Boiling point: 92 · 92-94℃/10mm
Density: 0.976 · 0.976±0.06 g/cm3(Predicted)
refractive index: 1.4285 · 1.4285
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
pka: 10.31 · 10.31±0.10(Predicted)
form: Liquid
color: Colorless to pale yellow
Water Solubility: Slightly soluble in water.
InChI: InChI=1S/C4H5NO/c1-4(6)2-3-5/h2H2,1H3
InChIKey: OPXYNEYEDHAXOM-UHFFFAOYSA-N
SMILES: C(#N)CC(=O)C
CAS DataBase Reference: 2469 · 2469-99-0
Symbol(GHS): 7 · GHS07
Signal word: Danger
Hazard statements: 302 · H302-H312-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P304+P340-P305+P351+P338-P405-P501a
RIDADR: 3276 · 3276
HazardClass: 6.1 · 6.1
PackingGroup: Ⅲ
HS Code: 2926907090 · 2926907090
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 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 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.7%)

Safety data

ridadr: 3276
hs_code: 2926907090
Signal word: Danger
Symbol(GHS): GHS07
hazard_class: 6.1
packing_group: Ⅲ
Hazard statements: H302-H312-H315-H319-H332-H335
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P261-P280-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Uses3-Oxobutanenitrile is a reagent used in the synthesis of pyrazolopyrimidinones as well as in the preparation of inhibitors of phosphopantetheine