Phenylacetylene - ≥97% , CAS No.536-74-3

CAS: 536-74-3 Cat. No.: P107030 Molecular Weight: 102.13 Beilstein Registry Number: 605461 EC Number: 208-645-1
AVAILABLE TO ORDER
GRADE & PURITY ≥97%
Synonyms
Phenylethyne | FT-0626367 | NSC4957 | NSC-4957 | InChI=1/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7 | A829727 | ethynyl benzene | ethynylbenzen | AKOS000269051 | Phenylacetylene, purum, >=97.0% (GC) | ETHYNYL-D-BENZENE | NSC 4957 | 239WSR2IBO | ETHYNYL-BENZENE (PHENY
Storage
Store at 2-8°C,Protected from light,Argon charged
Shipped In
Wet ice,FedEx DG Service
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Size
Status
Price
Qty
5ml
P107030-5ml
1
$9.90
25ml
P107030-25ml
1
$17.90
100ml
P107030-100ml
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.
$48.90
500ml
P107030-500ml
2
$194.90
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Why this grade

≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Store at 2-8°C,Protected from light,Argon charged Ships Wet ice,FedEx DG Service Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 59 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Overview

Terminal acetylene used in the conversion of nitrones to alkynyl hydroxyl amines in the presence of trimethylaluminum.Phenylacetylene was used in a study to investigate the mechanism of product formation during the palladium-catalysed phenylacetylene oxidative carbonylation reaction.

Specifications

Synonyms
Phenylethyne | FT-0626367 | NSC4957 | NSC-4957 | InChI=1/C8H6/c1-2-8-6-4-3-5-7-8/h1, 3-7 | A829727 | ethynyl benzene | ethynylbenzen | AKOS000269051 | Phenylacetylene, purum, >=97.0% (GC) | ETHYNYL-D-BENZENE | NSC 4957 | 239WSR2IBO | ETHYNYL-BENZENE (PHENY
Specifications & Purity
≥97%
Storage
Store at 2-8°C, Protected from light, Argon charged
Shipped In
Wet ice, FedEx DG Service
This product requires cold chain shipping. Ground and other economy services are not available.
Purity
≥97%
Names and Identifiers
Canonical SmilesC#CC1=CC=CC=C1
IUPAC Nameethynylbenzene
InChIKeyUEXCJVNBTNXOEH-UHFFFAOYSA-N
INCHI1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H
Isomeric SMILES C#CC1=CC=CC=C1
WGK Germany 1
RTECS DA0780000
Alternate CAS 126716-66-3
UN Number 2920
Packing Group II
Molecular Weight 102.13
Beilstein 605461
Reaxy-Rn 605461
Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=605461&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassBenzenoids
ClassBenzene and substituted derivatives
SubclassNot available
Intermediate Tree Nodes Not available
Direct ParentBenzene and substituted derivatives
Alternative Parents Aromatic hydrocarbons  Acetylides  Acetylenes  
Molecular FrameworkAromatic homomonocyclic compounds
Substituents Monocyclic benzene moiety - Aromatic hydrocarbon - Acetylide - Unsaturated hydrocarbon - Acetylene - Hydrocarbon - Aromatic homomonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
External Descriptors Not available
3D Structure
Interactive Chemical Structure Model





Mechanisms of Action
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.

27 results found

Lot NumberCertificate TypeDateItem
D2617532Certificate of AnalysisMar 14, 2026 P107030
D2617533Certificate of AnalysisMar 14, 2026 P107030
D2617535Certificate of AnalysisMar 14, 2026 P107030
D2617536Certificate of AnalysisMar 14, 2026 P107030
H2205377Certificate of AnalysisFeb 04, 2026 P107030
H2205370Certificate of AnalysisFeb 04, 2026 P107030
C2406009Certificate of AnalysisDec 12, 2025 P107030
I2518441Certificate of AnalysisAug 26, 2025 P107030
I2518442Certificate of AnalysisAug 26, 2025 P107030
I2518443Certificate of AnalysisAug 26, 2025 P107030
I2518444Certificate of AnalysisAug 26, 2025 P107030
H2304179Certificate of AnalysisMay 09, 2025 P107030
C2517498Certificate of AnalysisJan 13, 2025 P107030
C2517497Certificate of AnalysisJan 13, 2025 P107030
C2517496Certificate of AnalysisJan 13, 2025 P107030
C2517495Certificate of AnalysisJan 13, 2025 P107030
K2422559Certificate of AnalysisNov 16, 2024 P107030
K2422560Certificate of AnalysisNov 16, 2024 P107030
K2422561Certificate of AnalysisNov 16, 2024 P107030
G2514293Certificate of AnalysisJul 12, 2024 P107030
G2514260Certificate of AnalysisJul 12, 2024 P107030
H2430059Certificate of AnalysisMay 20, 2024 P107030
H2205371Certificate of AnalysisMay 20, 2024 P107030
D2109247Certificate of AnalysisJan 13, 2023 P107030
D2109246Certificate of AnalysisJan 13, 2023 P107030
H2205372Certificate of AnalysisJul 25, 2022 P107030
D2109248Certificate of AnalysisApr 22, 2021 P107030

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Chemical and Physical Properties
SolubilityImmiscible with water.
SensitivityHeat & Light & Moisture & air sensitive.
Refractive Index1.547-1.55
Flash Point(°F)80.6 °F
Flash Point(°C)31℃
Boil Point(°C)142-144°C
Melt Point(°C)-44.8°C
Molecular Weight102.130 g/mol
XLogP32.500
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count1
Exact Mass102.047 Da
Monoisotopic Mass102.047 Da
Topological Polar Surface Area0.000 Ų
Heavy Atom Count8
Formal Charge0
Complexity98.500
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Documents & Articles
Citations of This Product
References
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4. Xincheng Li, Ruiyi Wang, Jin Zhang, Jing Wang, Yunwei Wang, Zhanfeng Zheng.  (2023)  Selective hydrogenation of phenylacetylene over TiO2 supported Ni2P nanoparticles under visible light irradiation.  Catalysis Science & Technology,  13  (22): (6519-6526).  [PMID:] [10.1039/D3CY01093G]
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