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| CAS No.: | 772-38-3 |
|---|---|
| Name: | 4-(TERT-BUTYL)PHENYLACETYLENE |
| Molecular Structure: | |
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| Formula: | C12H14 |
| Molecular Weight: | 158.243 |
| Synonyms: | Benzene,1-tert-butyl-4-ethynyl- (7CI,8CI);(4-tert-Butylphenyl)ethyne;1-tert-Butyl-4-ethynylbenzene;4-tert-Butylphenylacetylene;p-tert-Butylphenylacetylene;1-tert-butyl-4-ethynylbenzene;Benzene, 1-(1,1-dimethylethyl)-4-ethynyl-;4-(tert-Butyl)phenylacetylene;1-(tert-butyl)-4-ethynylbenzene; |
| Density: | 0.91 g/cm3 |
| Boiling Point: | 210.9 °C at 760 mmHg |
| Flash Point: | 71.7 °C |
| Solubility: | Difficult to mix with water. |
| Appearance: | Clear pale yellowish-brown liquid |
| Hazard Symbols: |
 N； Xi
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| Risk Codes: | 50/53 |
| Safety: | 36/37-60-61 |
| Transport Information: | UN 3082 9/PG 3 |
| PSA: | 0.00000 |
| LogP: | 2.96540 |
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Specification
The Benzene,1-(1,1-dimethylethyl)-4-ethynyl-, with the CAS registry number 772-38-3, has the systematic name of 1-tert-butyl-4-ethynylbenzene. It is a kind of clear pale yellowish-brown liquid, belongs to the following product categories: Alkynes; Organic Building Blocks; Terminal. And the molecular formula of the chemical is C12H14.
The characteristics of Benzene,1-(1,1-dimethylethyl)-4-ethynyl- are as followings: (1)ACD/LogP: 4.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.09; (4)ACD/LogD (pH 7.4): 4.09; (5)ACD/BCF (pH 5.5): 753.57; (6)ACD/BCF (pH 7.4): 753.57; (7)ACD/KOC (pH 5.5): 3990.69; (8)ACD/KOC (pH 7.4): 3990.69; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.514; (14)Molar Refractivity: 52.33 cm3; (15)Molar Volume: 173.5 cm3; (16)Polarizability: 20.74×10-24cm3; (17)Surface Tension: 33.6 dyne/cm; (18)Density: 0.91 g/cm3; (19)Flash Point: 71.7 °C; (20)Enthalpy of Vaporization: 42.89 kJ/mol; (21)Boiling Point: 210.9 °C at 760 mmHg; (22)Vapour Pressure: 0.273 mmHg at 25°C.
Uses of Benzene,1-(1,1-dimethylethyl)-4-ethynyl-: It can react with 1-tert-butyl-4-iodo-benzene to produce bis-(4-t-butylphenyl)acetylene. This reaction will need reagent CuI and πperidine, and the catalyst Pd(PPh3)4. And the yield is about 92%.
You should be cautious while dealing with this chemical. It is very toxic to aquatic organisms, and may cause long-term adverse effects in the aquatic environment. Therefore, you had better take the following instructions: This material and/or its container must be disposed of as hazardous waste; Avoid release to the environment. Refer to special instructions safety data sheet; Wear suitable protective clothing and gloves.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: C(#C)c1ccc(cc1)C(C)(C)C
(2)InChI: InChI=1/C12H14/c1-5-10-6-8-11(9-7-10)12(2,3)4/h1,6-9H,2-4H3
(3)InChIKey: ZSYQVVKVKBVHIL-UHFFFAOYAF