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| CAS No.: | 98-06-6 |
|---|---|
| Name: | tert-Butylbenzene |
| Molecular Structure: | |
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|
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| Formula: | C10H14 |
| Molecular Weight: | 134.221 |
| Synonyms: | (1,1-Dimethylethyl)benzene;2-Methyl-2-phenylpropane;Dimethylethylbenzene;NSC 6557;Phenyltrimethylmethane;Trimethylphenylmethane;Benzene,tert-butyl- (8CI); |
| EINECS: | 202-632-4 |
| Density: | 0.867 g/cm3 |
| Melting Point: | -58 °C |
| Boiling Point: | 167.8 °C at 760 mmHg |
| Flash Point: | 34.4 °C |
| Solubility: | 0.03 g/L (20 °C) in water |
| Appearance: | clear, colorless clear liquid |
| Hazard Symbols: |
 Xn, F, Xi
|
| Risk Codes: | 10-20-38 |
| Safety: | 23-24/25 |
| Transport Information: | UN 2709 3/PG 3 |
| PSA: | 0.00000 |
| LogP: | 2.98410 |
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Standards and Recommendations
Specification
The tert-Butylbenzene, with the CAS registry number 98-06-6, is also known as Benzene, tert-butyl-. It belongs to the product categories of Organics; Analytical Chemistry; Standard Solution of Volatile Organic Compounds for Water & Soil Analysis; Standard Solutions (VOC). Its EINECS registry number is 202-632-4. Its IUPAC name is called tert-butylbenzene. This chemical is colourless liquid with an aromatic odour. In addition, it should be stored in a cool, ventilated warehouse and kept away from fire and heat. This chemical can be used for organic synthesis, polymerization solvent, polymer linking agent.
Physical properties of tert-Butylbenzene: (1)ACD/LogP: 3.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.91; (4)ACD/LogD (pH 7.4): 3.91; (5)ACD/BCF (pH 5.5): 548.31; (6)ACD/BCF (pH 7.4): 548.31; (7)ACD/KOC (pH 5.5): 3178.3; (8)ACD/KOC (pH 7.4): 3178.3; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.483; (13)Molar Refractivity: 44.63 cm3; (14)Molar Volume: 156.1 cm3; (15)Surface Tension: 26.8 dyne/cm; (16)Density: 0.859 g/cm3; (17)Flash Point: 34.4 °C; (18)Enthalpy of Vaporization: 38.76 kJ/mol; (19)Boiling Point: 167.8 °C at 760 mmHg; (20)Vapour Pressure: 2.21 mmHg at 25°C.
Uses of tert-Butylbenzene: it can be used to produce 1-bromo-4-tert-butyl-benzene at temperature of 20 °C. This reaction is a kind of Bromination. It will need reagent Br2, zeolite NaY and solvent CH2Cl2 with reaction time of 5 hours. The yield is about 97%.
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When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health and may catch fire in contact with air which only need brief contact with an ignition source and has a very low flash point or evolve highly flammable gases in contact with water. In addition, it may cause inflammation to the skin or other mucous membranes. It is irritating to skin. You should not breathe its gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer). You should avoid contacting it with skin and eyes.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(C)C1=CC=CC=C1
(2)InChI: InChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3
(3)InChIKey: YTZKOQUCBOVLHL-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | oral | 3045mg/kg (3045mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: TREMOR GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS | National Technical Information Service. Vol. OTS0571879, |