3-Ethynylbenzonitrile

CAT: 0024-sc-256497Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-256497Size:250 mg

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CAS Number

171290-53-2

Chemical Information

3-Ethynylbenzonitrile

CAS Number	171290-53-2
PubChem CID	12088964
IUPAC Name	3-ethynylbenzonitrile
Molecular Formula	C9H5N
Molecular Weight	127.14
XLogP	2
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	199

SMILES

C#CC1=CC(=CC=C1)C#N

InChI

InChI=1S/C9H5N/c1-2-8-4-3-5-9(6-8)7-10/h1,3-6H

InChIKey

OFXNEEFXYBSZJQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 171290-53-2

CID: 12088964

Formula: C9H5N

MW: 127.14

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	127.14
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	127.042199164
Monoisotopic Mass	127.042199164
Topological Polar Surface Area	23.8 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	199
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
sc-259811A	2-Ethynylbenzonitrile
sc-259811	2-Ethynylbenzonitrile
sc-232667	4-Ethynylbenzonitrile
sc-507016	4-Acetamido-3-ethylbenzonitrile
sc-267210	4-Amino-3-ethylbenzonitrile
sc-230280	2-Ethylbenzonitrile
sc-232654	4-Ethylbenzonitrile
sc-260433	3- (3,3,3-Trifluoropropyl) heptamethyltrisiloxane
sc-260433A	3- (3,3,3-Trifluoropropyl) heptamethyltrisiloxane
sc-261129	3,3,3-Trifluoropropionitrile

Catalog	Name
OR17877-01	3-Ethynylbenzonitrile
432228-01	4-Ethynylbenzonitrile
OR17876-01	2-Ethynylbenzonitrile
abx187910	4-Ethynylbenzonitrile 97
PC6825	3,3,3-Trifluoropropyl 3,3,3-trifluoropropanoate
QMC01729-01	3- (3,3,3-Trifluoropropoxy) pyridine
JFC42829-01	3- (3,3,3-Trifluoropropyl) aniline
PDC53711-01	3- (3,3,3-Trifluoropropoxy) piperidine
PC7820FJ-01	3- (3,3,3-Trifluoropropyl) heptamethyltrisiloxane
NU-456L	3',3',3'-cAAG