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3-Oxobutanenitrile

CAT: 0572-TRC-O869928-10GSize: 10 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-O869928-10GSize:10 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2469-99-0
Hazard Statement
No Data Available
Smiles
CC(=O)CC#N
Molecular Formula
C4 H5 N O
Molecular Weight
83.089
InChI
InChI=1S/C4H5NO/c1-4(6)2-3-5/h2H2,1H3
Additionnal Information
IUPAC name: 3-oxobutanenitrile
Shipping Conditions
Room Temperature

Chemical Information

3-Oxobutyronitrile
CAS Number2469-99-0
PubChem CID75579
IUPAC Name3-oxobutanenitrile
Molecular FormulaC4H5NO
Molecular Weight83.09
XLogP-0.2
Topological Polar Surface Area40.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count6
Formal Charge0
Complexity97
SMILES
CC(=O)CC#N
InChI
InChI=1S/C4H5NO/c1-4(6)2-3-5/h2H2,1H3
InChIKey
OPXYNEYEDHAXOM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Oxobutyronitrile
CAS: 2469-99-0
CID: 75579
Formula: C4H5NO
MW: 83.09
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight83.09
XLogP3-0.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass83.037113783
Monoisotopic Mass83.037113783
Topological Polar Surface Area40.9 Ų
Heavy Atom Count6
Formal Charge0
Complexity97.4
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
abx181987-013-Oxobutanenitrile
418726-012-Methyl-3-oxobutanenitrile
LHA34101-012- (Ethoxymethylidene) -3-oxobutanenitrile
BAA78046-012-Ethyl-3-oxobutanenitrile
OR3023403-Cyclopentyl-4-oxobutanenitrile
NBA37759-012- (3-Methylphenyl) -3-oxobutanenitrile
FBA11802-012- (3-Bromophenyl) -3-oxobutanenitrile
OR83407-013,3-Dimethyl-2-oxobutanenitrile
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