3-Ethylbenzonitrile

CAT: 0127-OR30210Size: 1 gDry Ice: NoHazardous: No

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CAS Number

34136-57-7

MDL Number

MFCD00045601

Purity

=95%

Smiles

CCc1cccc(c1)C#N

Chemical Information

Benzonitrile, 3-ethyl-

3-Ethylbenzonitrile is a nitrile and a member of benzenes.

CAS Number	34136-57-7
PubChem CID	96692
IUPAC Name	3-ethylbenzonitrile
Molecular Formula	C9H9N
Molecular Weight	131.17
XLogP	2.5
Topological Polar Surface Area	23.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Heavy Atom Count	10
Formal Charge	0
Complexity	142

SMILES

CCC1=CC(=CC=C1)C#N

InChI

InChI=1S/C9H9N/c1-2-8-4-3-5-9(6-8)7-10/h3-6H,2H2,1H3

InChIKey

WEDBHNMGFLTQNC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 34136-57-7

CID: 96692

Formula: C9H9N

MW: 131.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	131.17
XLogP3	2.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	131.073499291
Monoisotopic Mass	131.073499291
Topological Polar Surface Area	23.8 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	142
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
275715-01	3-Ethylbenzonitrile
sc-507016	4-Acetamido-3-ethylbenzonitrile
231885-01	3-Ethylbenzonitrile 98+% (GC)
sc-267210	4-Amino-3-ethylbenzonitrile
230311-01	2-Ethylbenzonitrile
GTR19254927-01	4-Ethylbenzonitrile
E05300-01	O-Ethylbenzonitrile 99%
EDA68941-01	2-Amino-5-ethylbenzonitrile
FB171149	2-Bromo-4-ethylbenzonitrile
QMC01729-01	3- (3,3,3-Trifluoropropoxy) pyridine