Basic Description

Synonyms	AB11482 \| CS-W004347 \| A876216 \| EINECS 221-232-0 \| J-504618 \| SCHEMBL1477030 \| 3-Nitrophenylacetylene \| 3-nitrophenylacetylene' \| DTXSID9062807 \| AKOS005257078 \| STL554957 \| FT-0649306 \| MFCD02181150 \| (3R)-METHYL-PYRROLIDINEHYDROCHLORIDE \| GS-4365 \| JOU
Specifications & Purity	≥98%
Storage Temp	Room temperature
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Nitrobenzenes

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Nitrobenzenes
Intermediate Tree Nodes	Not available
Direct Parent	Nitrobenzenes
Alternative Parents	Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Acetylides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Nitrobenzene - Nitroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Acetylide - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

Pubchem Sid	488185265
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488185265
IUPAC Name	1-ethynyl-3-nitrobenzene
INCHI	InChI=1S/C8H5NO2/c1-2-7-4-3-5-8(6-7)9(10)11/h1,3-6H
InChIKey	JOUOQPWPDONKKS-UHFFFAOYSA-N
Smiles	C#CC1=CC(=CC=C1)[N+](=O)[O-]
Isomeric SMILES	C#CC1=CC(=CC=C1)[N+](=O)[O-]
Molecular Weight	147.13
Reaxy-Rn	2043247
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2043247&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

9 results found

Lot Number	Certificate Type	Date	Item
I2205492	Certificate of Analysis	Jun 10, 2025	N303382
K2406456	Certificate of Analysis	Jun 17, 2024	N303382
A2128192	Certificate of Analysis	Dec 19, 2023	N303382
A2128191	Certificate of Analysis	Dec 19, 2023	N303382
A2128190	Certificate of Analysis	Dec 19, 2023	N303382
A2128189	Certificate of Analysis	Dec 19, 2023	N303382
L2209973	Certificate of Analysis	Sep 27, 2022	N303382
L2209942	Certificate of Analysis	Sep 27, 2022	N303382
L2209977	Certificate of Analysis	Sep 27, 2022	N303382

Chemical and Physical Properties

Refractive Index	1.59
Flash Point(°C)	106 °C
Boil Point(°C)	120 °C/11 mmHg
Molecular Weight	147.130 g/mol
XLogP3	2.300
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	147.032 Da
Monoisotopic Mass	147.032 Da
Topological Polar Surface Area	45.800 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	198.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

Citations of This Product

How to Cite Aladdin Scientific Products?

1. Qingxia Zhu, Xiaowen Lu, Siqi Ji, Honghong Li, Jun Wang, Zhijun Li. (2022) Fully exposed cobalt nanoclusters anchored on nitrogen-doped carbon synthesized by a host-guest strategy for semi-hydrogenation of phenylacetylene. JOURNAL OF CATALYSIS, 405 (499).
2. Zhijun Li, Qinghui Ren, Xuexia Wang, Wenxing Chen, Leipeng Leng, Mingyang Zhang, J. Hugh Horton, Bo Liu, Qian Xu, Wei Wu, Jun Wang. (2021) Highly Active and Stable Palladium Single-Atom Catalyst Achieved by a Thermal Atomization Strategy on an SBA-15 Molecular Sieve for Semi-Hydrogenation Reactions. ACS Applied Materials & Interfaces, 13 (2): (2530–2537).

Solution Calculators

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SKU	Size	Availability	Price
N303382-1g	1g	4	$134.90
N303382-5g	5g	3	$607.90
N303382-25g	25g	5	$2,731.90
N303382-100g	100g	2	$9,834.90

3-Nitrophenylacetylene - 98%, high purity , CAS No.3034-94-4