CAS No.766-82-5,3-Ethynyltoluene Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	766-82-5
Name:	3-Ethynyltoluene
Article Data:	33

Formula:	C₉H₈
Molecular Weight:	116.163
Synonyms:	Toluene,m-ethynyl- (6CI,7CI,8CI);(3-Methylphenyl)ethyne;1-Ethynyl-3-methylbenzene;1-Methyl-3-ethynylbenzene;3-Methylphenylacetylene;3-Tolylacetylene;m-Ethynyltoluene;m-Methylphenylacetylene;m-Tolylacetylene;
EINECS:	-0
Density:	0.93 g/cm³
Boiling Point:	176.3 °C at 760 mmHg
Flash Point:	47.4 °C
Appearance:	Clear light yellow to brown liquid
Hazard Symbols:	Xi
Risk Codes:	10-36/37/38-65
Safety:	16-26-36
Transport Information:	UN 1993 3/PG 3
PSA:	0.00000
LogP:	1.97630

Synthetic route

: 40230-90-8
(2-(3-methylphenyl)ethynyl)trimethylsilane

: 766-82-5
1-ethynyl-3-methyl-benzene

Conditions

Conditions	Yield
With potassium carbonate In methanol at 25℃; for 3h;	93%
With potassium trimethylsilonate In dimethyl sulfoxide at 60℃; under 760.051 Torr; for 7h; Catalytic behavior; Reagent/catalyst; Solvent; Sealed tube;	93%
With potassium carbonate In methanol; dichloromethane for 1h; Inert atmosphere;	72%

: 1184-85-6
N-methylmethane sulphonamide

: 33675-43-3
1-(bromo-ethynyl)-3-methyl-benzene

: 766-82-5
1-ethynyl-3-methyl-benzene

Conditions

Conditions	Yield
With 1,10-Phenanthroline; copper(ll) sulfate pentahydrate; potassium carbonate; toluene at 80℃; Inert atmosphere;	90%

: 63079-66-3
2-methyl-4-(3'-methylphenyl)but-3-yn-2-ol

: 766-82-5
1-ethynyl-3-methyl-benzene

Conditions

Conditions	Yield
With potassium hydroxide In methanol; toluene at 140℃;	72%

: 16035-10-2
1-(1,1-Dichloro-ethyl)-3-methyl-benzene

: 766-82-5
1-ethynyl-3-methyl-benzene

Conditions

Conditions	Yield
With potassium hydroxide In ethanol Heating;	46%

: 625-95-6
3-Iodotoluene

: 766-82-5
1-ethynyl-3-methyl-benzene

Conditions

Conditions	Yield
	37%
Multi-step reaction with 2 steps 1: dimethylformamide / 160 °C 2: (i) EtMgBr, (ii) KOH View Scheme
Multi-step reaction with 2 steps 1: (i) nBuLi, (ii) CuI, (iii) /BRN= 1903634/ 2: (i) aq. CF3CO2H, (ii) NaOMe View Scheme

: 75-07-0
acetaldehyde

: 28987-79-3
m-tolylmagnesium bromide

: 766-82-5
1-ethynyl-3-methyl-benzene

Conditions

Conditions	Yield
Multistep reaction;

: 67-56-1
methanol

: 593-53-3
Methyl fluoride

: 536-74-3
phenylacetylene

A: 673-32-5
1-Phenylprop-1-yne

B: 766-47-2
1-ethynyl-2-methylbenzene

C: 766-82-5
1-ethynyl-3-methyl-benzene

D: 577-16-2, 122382-54-1
2-Methylacetophenone

E: 766-97-2
4-n-methylphenylacetylene

Conditions

Conditions	Yield
at 37℃; under 700 Torr; Product distribution; Mechanism; Irradiation; various concentration of substrates, addition of various amounts of NEt3;

...Expand

: 593-53-3
Methyl fluoride

: 536-74-3
phenylacetylene

A: 673-32-5
1-Phenylprop-1-yne

B: 766-47-2
1-ethynyl-2-methylbenzene

C: 766-82-5
1-ethynyl-3-methyl-benzene

D: 766-97-2
4-n-methylphenylacetylene

Conditions

Conditions	Yield
at 37℃; under 700 Torr; Product distribution; Mechanism; Irradiation; various concentration of substrates, addition of various amounts of NEt3;

...Expand

: 14674-99-8
1-phenyl-3-(3-methylphenyl)prop-2-yn-1-one

: 766-82-5
1-ethynyl-3-methyl-benzene

Conditions

Conditions	Yield
(i) EtMgBr, (ii) KOH; Multistep reaction;

: 62358-87-6
1-(3-tolyl)-3,3-diethoxyprop-1-yne

: 766-82-5
1-ethynyl-3-methyl-benzene

Conditions

Conditions	Yield
(i) aq. CF3CO2H, (ii) NaOMe; Multistep reaction;

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Specification

The IUPAC name of 3-Ethynyltoluene is 1-ethynyl-3-methylbenzene. With the CAS registry number 766-82-5, it is also named as 3-Methylphenylacetylene. The product's categories are Acetylenes; Acetylenic Hydrocarbons; Alkynes; Organic Building Blocks; Terminal. It is clear light yellow to brown liquid which is stable under normal temperature and pressure. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.86; (4)ACD/LogD (pH 7.4): 2.86; (5)ACD/BCF (pH 5.5): 87.83; (6)ACD/BCF (pH 7.4): 87.83; (7)ACD/KOC (pH 5.5): 856.8; (8)ACD/KOC (pH 7.4): 856.8; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.534; (13)Molar Refractivity: 38.43 cm³; (14)Molar Volume: 123.6 cm³; (15)Polarizability: 15.23×10^-24 cm³; (16)Surface Tension: 35.3 dyne/cm; (17)Enthalpy of Vaporization: 39.57 kJ/mol; (18)Vapour Pressure: 1.48 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 116.0626; (21)MonoIsotopic Mass: 116.0626; (22)Heavy Atom Count: 9; (23)Complexity: 126.

Preparation of 3-Ethynyltoluene: It can be obtained by 1-(1,1-dichloro-ethyl)-3-methyl-benzene. This reaction needs reagent KOH and solvent ethanol by heating. The yield is 46%.

Uses of 3-Ethynyltoluene: It can react with 2-trimethylsilanylethynyl-benzaldehyde to get 3-m-tolyl-1-(2-trimethylsilanylethynyl-phenyl)-prop-2-yn-1-ol. This reaction needs reagent n-BuLi and solvent tetrahydrofuran at temperature of 0 °C. The yield is 54%.

When you are using this chemical, please be cautious about it as the following:
It is flammable, so people should keep it away from sources of ignition. It is also irritating to eyes, respiratory system and skin. And it may cause lung damage if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.

People can use the following data to convert to the molecule structure.
1. SMILES:C#Cc1cccc(c1)C
2. InChI:InChI=1/C9H8/c1-3-9-6-4-5-8(2)7-9/h1,4-7H,2H3
3. InChIKey:RENYIDZOAFFNHC-UHFFFAOYAT