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2-Ethynyltoluene - 98%, high purity , CAS No.766-47-2

COA

Grade & Purity:

≥98%

Cas Number: 766-47-2
Molecular Weight: 116.16
MDL number: MFCD03427202
PubChem CID: 136598
PubChem SID: 504757079

In stock

Item Number

E117998

Grouped product items
SKU	Size	Availability	Price
E117998-1ml	1ml	2	$206.90
E117998-5ml	5ml	3	$650.90
E117998-25ml	25ml	2	$1,680.90

Basic Description

Synonyms	DTXSID50227407 \| Benzene, 1-ethynyl-2-methyl- \| BCP27272 \| Benzene,1-ethynyl-2-methyl- \| EN300-101008 \| 1-Ethynyl-2-methylbenzene # \| FT-0648874 \| 1-Ethynyl-2-methylbenzene \| 1-ethynyl-2-methyl-benzene \| 2-Methylphenylacetylene \| AS-33246 \| SY253599 \| AKO
Specifications & Purity	≥98%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Toluenes
Intermediate Tree Nodes	Not available
Direct Parent	Toluenes
Alternative Parents	Aromatic hydrocarbons Acetylides Acetylenes
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Toluene - Aromatic hydrocarbon - Acetylide - Unsaturated hydrocarbon - Acetylene - Hydrocarbon - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane 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	504757079
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504757079
IUPAC Name	1-ethynyl-2-methylbenzene
INCHI	InChI=1S/C9H8/c1-3-9-7-5-4-6-8(9)2/h1,4-7H,2H3
InChIKey	MYBSUWNEMXUTAX-UHFFFAOYSA-N
Smiles	CC1=CC=CC=C1C#C
Isomeric SMILES	CC1=CC=CC=C1C#C
WGK Germany	3
UN Number	3295
Molecular Weight	116.16
Reaxy-Rn	1923262
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1923262&ln=

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

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

Analytical Chart:

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6 results found

Lot Number	Certificate Type	Date	Item
H1821023	Certificate of Analysis	Jan 11, 2024	E117998
D2127068	Certificate of Analysis	Feb 08, 2023	E117998
G2207213	Certificate of Analysis	Jun 09, 2022	E117998
G2207212	Certificate of Analysis	Jun 09, 2022	E117998
G2207207	Certificate of Analysis	Jun 09, 2022	E117998
C2014032	Certificate of Analysis	Jan 25, 2022	E117998

Chemical and Physical Properties

Refractive Index	1.547
Flash Point(°F)	95 °F
Flash Point(°C)	35 °C
Boil Point(°C)	50-60°C
Molecular Weight	116.160 g/mol
XLogP3	2.500
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	1
Exact Mass	116.063 Da
Monoisotopic Mass	116.063 Da
Topological Polar Surface Area	0.000 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	126.000
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

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