3-Cyanopropanal

CAT: 0926-FC106330-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-FC106330-01Size:50 mg

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CAS Number

3515-93-3

Synonyms

3-Formylpropiononitrile

MDL Number

MFCD00797978

Smiles

C (CC#N) C=O

Molecular Formula

C4H5NO

Molecular Weight

83.09 g/mol

Controlled

Chemical Information

4-Oxobutanenitrile

CAS Number	3515-93-3
PubChem CID	77049
IUPAC Name	4-oxobutanenitrile
Molecular Formula	C4H5NO
Molecular Weight	83.09
XLogP	-0.7
Topological Polar Surface Area	40.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	6
Formal Charge	0
Complexity	78

SMILES

C(CC#N)C=O

InChI

InChI=1S/C4H5NO/c5-3-1-2-4-6/h4H,1-2H2

InChIKey

CGFGIKNLZTZJDE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 3515-93-3

CID: 77049

Formula: C4H5NO

MW: 83.09

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	83.09
XLogP3	-0.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	83.037113783
Monoisotopic Mass	83.037113783
Topological Polar Surface Area	40.9 Å²
Heavy Atom Count	6
Formal Charge	0
Complexity	78.8
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
MHB69180-01	3-Cyanopropane-1-sulfonamide
KKB06795-01	3- (2-Cyanopropan-2-yl) phenylboronic acid
FC140019	3- (2-Cyanopropan-2-yl) benzoic acid
CBA86906-01	1-Cyanopropane-1-sulfonyl chloride
PDC53711-01	3- (3,3,3-Trifluoropropoxy) piperidine
JMB17199-01	3,3,3-Trifluoropropanehydrazide
QPA42834	3,3,3-Trifluoropropanethioamide
QMC01729-01	3- (3,3,3-Trifluoropropoxy) pyridine
JFC42829-01	3- (3,3,3-Trifluoropropyl) aniline
QDC45219-01	3- (3-Chloropropanoyl) -1- (3,3,3-trifluoropropyl) urea

Catalog	Name
PC6825	3,3,3-Trifluoropropyl 3,3,3-trifluoropropanoate
sc-260433A	3- (3,3,3-Trifluoropropyl) heptamethyltrisiloxane
NU-456L	3',3',3'-cAAG
sc-261129	3,3,3-Trifluoropropionitrile
PC1007482-01	3,3,3-Trifluoropropanehydrazide
OR1043029-01	3,3',3''-Nitrilotripropanamide
sc-347307A	3,3,3-trifluoropropanamide
OR89892-01	3,3',3''-Nitrilotripropanenitrile
PC4452-01	3,3,3-Trifluoropropylmethyldimethoxysilane
PC4603-01	3,3,3-Trifluoropropylamine