3-Nitrophenylacetylene

CAT: 0127-OR1784-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR1784-01Size:1 g

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CAS Number

3034-94-4

MDL Number

MFCD02181150

Purity

97%

Smiles

[O-][N+](=O)c1cccc(c1)C#C

Chemical Information

Benzene, 1-ethynyl-3-nitro-

CAS Number	3034-94-4
PubChem CID	76432
IUPAC Name	1-ethynyl-3-nitrobenzene
Molecular Formula	C8H5NO2
Molecular Weight	147.13
XLogP	2.3
Topological Polar Surface Area	45.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	11
Formal Charge	0
Complexity	198

SMILES

C#CC1=CC(=CC=C1)[N+](=O)[O-]

InChI

InChI=1S/C8H5NO2/c1-2-7-4-3-5-8(6-7)9(10)11/h1,3-6H

InChIKey

JOUOQPWPDONKKS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 3034-94-4

CID: 76432

Formula: C8H5NO2

MW: 147.13

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	147.13
XLogP3	2.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	147.032028402
Monoisotopic Mass	147.032028402
Topological Polar Surface Area	45.8 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	198
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
OR400334-01	4-Nitrophenylacetylene
OR17873-01	2-Nitrophenylacetylene
OR400792	2-Bromo-4-nitrophenylacetylene
PC6825	3,3,3-Trifluoropropyl 3,3,3-trifluoropropanoate
PC7820FJ-01	3- (3,3,3-Trifluoropropyl) heptamethyltrisiloxane
PC1007482-01	3,3,3-Trifluoropropanehydrazide
OR1043029-01	3,3',3''-Nitrilotripropanamide
PC901625	3,3,3-Trifluoropropanamide
OR89892-01	3,3',3''-Nitrilotripropanenitrile
PC4452-01	3,3,3-Trifluoropropylmethyldimethoxysilane

Catalog	Name
TRC-N497000-1G	4-Nitrophenylacetylene
QMC01729-01	3- (3,3,3-Trifluoropropoxy) pyridine
JFC42829-01	3- (3,3,3-Trifluoropropyl) aniline
sc-260433	3- (3,3,3-Trifluoropropyl) heptamethyltrisiloxane
PDC53711-01	3- (3,3,3-Trifluoropropoxy) piperidine
NU-456L	3',3',3'-cAAG
JMB17199-01	3,3,3-Trifluoropropanehydrazide
sc-261129	3,3,3-Trifluoropropionitrile
sc-347307A	3,3,3-trifluoropropanamide
160739	3,3,3-Trimethoxypropanenitrile