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3-Methylphenylacetylene

3-Methylphenylacetylene structure

CAS No:
766-82-5
Formula:
C9H8
Chemical Name:
3-Methylphenylacetylene
Synonyms:
Benzene,1-ethynyl-3-methyl-;Toluene,m-ethynyl-;1-Ethynyl-3-methylbenzene;m-Ethynyltoluene;m-Tolylacetylene;3-Tolylacetylene;3-Methylphenylacetylene;m-Methylphenylacetylene;3-Ethynyltoluene;1-Methyl-3-ethynylbenzene;3-Methylethynylbenzene;(3-Methylphenyl)ethyne;1401716-59-3
Categories:
Chemical Reagents > Organic Reagents

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Description

Clear light yellow to brown liquid

3-Methylphenylacetylene Basic Attributes

Molecular Weight：

116.16

Exact Mass：

116.16

BRN：

2038007

EC Number：

-0

DSSTox ID：

DTXSID00227412

HScode：

2902909090

Characteristics

PSA：

XLogP3：

3.1

Appearance：

Clear light yellow to brown Liquid

Density：

0.9±0.1 g/cm3

Boiling Point：

58-59 °C @ Press: 14 Torr

Flash Point：

50°C

Refractive Index：

1.534

Storage Conditions：

Flammables area

Safety Information

Packing level：

III

Hazard category：

Transport codes：

UN 1993 3/PG 3

wgk germany：

hazard class code：

10-36/37/38-65

safety instructions：

16-26-36

Marks：

Precautionary statement(s)：

P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P301+P310, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P331, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, P501

Hazard Statements：

H226

GHS Classification：

|Danger|H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P301+P310, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P331, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501|Aggregated GHS information provided by 45 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

3-Methylphenylacetylene Use and Manufacturing

3-[(trimethylsilyl)ethynyl]toluene (1 mmol), inorganic base potassium tert-butoxide (sodium) or potassium hydroxide (sodium) or potassium trimethylsilylate (sodium) (0.05 mmol), 2 mL of DMA or DMSO solvent was sequentially added to a 10 mL sealed tube, and the mixture was heated and stirred in a 60°C oil bath for 7 hours. The progress of the reaction was followed by TLC. The reaction was completed and an equivalent of mesitylene or n-undecane was added as a crude product. The exact yield of the product was determined by GC and GC-MS. According to GC and GC-MS, when DMSO is used as a reaction solvent, inorganic base potassium tert-butoxide (sodium) or potassium hydroxide (sodium) or potassium trimethylsilylate (sodium) is used as a catalyst, and the yields of the products are as follows: : 74percent, 73percent, 74percent, 80percent, 93percent, 90percent. When DMA was used as the reaction solvent, the inorganic potassium tert-butoxide (sodium) or potassium hydroxide (sodium) or potassium trimethylsilylate (sodium) was used as the catalyst. The yield of the product was: 61percent, 60percent, respectively. 63percent, 73percent, 82percent, 83percent.

Computed Properties

Molecular Weight:116.16
XLogP3:3.1
Rotatable Bond Count:1
Exact Mass:116.062600255
Monoisotopic Mass:116.062600255
Heavy Atom Count:9
Complexity:126
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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CAS No.: 766-82-5

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