CAS No.766-97-2,4-Ethynyltoluene Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	766-97-2
Name:	4-Ethynyltoluene
Article Data:	82

Formula:	C₉H₈
Molecular Weight:	116.163
Synonyms:	Toluene,p-ethynyl- (6CI,7CI,8CI);(4-Methylphenyl)ethyne;(p-Methylphenyl)ethyne;1-Ethynyl-4-methylbenzene;1-Methyl-4-ethynylbenzene;4-Ethynyltoluene;4-Methylethynylbenzene;4-Methylphenylacetylene;4-Tolylacetylene;p-Ethynyltoluene;p-Methylphenylacetylene;p-Tolylacetylene;p-Tolylethyne;
EINECS:	616-371-2
Density:	0.94 g/cm³
Melting Point:	168-170 °C
Boiling Point:	164.082 °C at 760 mmHg
Flash Point:	48.889 °C
Solubility:	Insoluble in water.
Appearance:	Clear pale yellow liquid
Hazard Symbols:	Xi, Xn
Risk Codes:	10-36/37/38
Safety:	16-26-27-36/37/39
Transport Information:	UN 3295 3/PG 3
PSA:	0.00000
LogP:	1.97630

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Specification

The IUPAC name of 4-Ethynyltoluene is 1-ethynyl-4-methylbenzene. With the CAS registry number 766-97-2, it is also named as 4-Methylphenylacetylene. The product's categories are Aromatic Compounds; Pharmacetical; Miscellaneous Compounds; Acetylenes; Acetylenic Hydrocarbons. It is clear pale yellow 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: 3.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.259; (4)ACD/LogD (pH 7.4): 3.259; (5)ACD/BCF (pH 5.5): 176.637; (6)ACD/BCF (pH 7.4): 176.637; (7)ACD/KOC (pH 5.5): 1412.764; (8)ACD/KOC (pH 7.4): 1412.764; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.534; (13)Molar Refractivity: 38.437 cm³; (14)Molar Volume: 123.605 cm³; (15)Polarizability: 15.238×10^-24 cm³; (16)Surface Tension: 35.363 dyne/cm; (17)Enthalpy of Vaporization: 38.413 kJ/mol; (18)Vapour Pressure: 2.622 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: 118.

Preparation of 4-Ethynyltoluene: It can be obtained by 1-(1,2-dibromo-ethyl)-4-methyl-benzene. This reaction needs reagent solid potassium hydroxyde, catalytic agent tetraoctylammonium bromide and solvent petroleum ether at temperature of 35 °C. The reaction time is 8 hours. The yield is 96%.

Uses of 4-Ethynyltoluene: It is used as intermediates of liquid crystals. It also can react with mercaptoacetic acid to get Z-4-methylstyrylthioacetic acid. This reaction needs reagent NaOH and solvent methanol by heating. The reaction time is 24 hours. The yield is 88%.

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. And it is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Take off immediately all contaminated clothing when using this chemical. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:Cc1ccc(cc1)C#C
2. InChI:InChI=1/C9H8/c1-3-9-6-4-8(2)5-7-9/h1,4-7H,2H3
3. InChIKey:KSZVOXHGCKKOLL-UHFFFAOYAP

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	100mg/kg (100mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#05936,