CAS No.7397-06-0,4-TERT-BUTYL-O-XYLENE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	7397-06-0
Name:	4-TERT-BUTYL-O-XYLENE
Article Data:	23

Formula:	C₁₂H₁₈
Molecular Weight:	162.275
Synonyms:	o-Xylene,4-tert-butyl- (6CI,7CI,8CI);1,2-Dimethyl-4-(1,1-dimethylethyl)benzene;1,2-Dimethyl-4-tert-butylbenzene;1-tert-Butyl-3,4-dimethylbenzene;3,4-Dimethyl-1-tert-butylbenzene;4-tert-Butyl-1,2-dimethylbenzene;4-tert-Butyl-o-xylene;
EINECS:	-0
Density:	0.86 g/cm³
Melting Point:	-25.43°C (estimate)
Boiling Point:	216.3 °C at 760 mmHg
Flash Point:	78.3 °C
Appearance:	clear colorless liquid
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	0.00000
LogP:	3.60090

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Specification

This chemical is called Benzene,4-(1,1-dimethylethyl)-1,2-dimethyl-, and its systematic name is 4-tert-butyl-1,2-dimethylbenzene. With the molecular formula of C₁₂H₁₈, its molecular weight is 162.27. The CAS registry number of this chemical is 7397-06-0. Additionally, its product categories are Industrial/Fine Chemicals; Arenes; Building Blocks; Organic Building Blocks.

Other characteristics of the Benzene,4-(1,1-dimethylethyl)-1,2-dimethyl- can be summarised as followings: (1)ACD/LogP: 4.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.83; (4)ACD/LogD (pH 7.4): 4.83; (5)ACD/BCF (pH 5.5): 2743.72; (6)ACD/BCF (pH 7.4): 2743.72; (7)ACD/KOC (pH 5.5): 10063.73; (8)ACD/KOC (pH 7.4): 10063.73; (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: 1.487; (14)Molar Refractivity: 54.28 cm³; (15)Molar Volume: 188.6 cm³; (16)Polarizability: 21.52×10^-24cm³; (17)Surface Tension: 27.1 dyne/cm; (18)Density: 0.86 g/cm³; (19)Flash Point: 78.3 °C; (20)Enthalpy of Vaporization: 43.42 kJ/mol; (21)Boiling Point: 216.3 °C at 760 mmHg; (22)Vapour Pressure: 0.207 mmHg at 25°C.

Production method of this chemical: The Benzene,4-(1,1-dimethylethyl)-1,2-dimethyl- could be obtained by the reactants of 2-chloro-2-methyl-propane and 1,2-dimethyl-benzene. This reaction needs the reagent of TiCl₄. The yield is 60 %. In addition, this reaction should be taken for 2 hours at the temperature of 25 °C.

Uses of this chemical: The 1,2-Bis(dibrommethyl)-4-tert.-butyl-benzol could be obtained by the reactant of Benzene,4-(1,1-dimethylethyl)-1,2-dimethyl-. This reaction needs the reagents of NBS, AIBN, and the solvent of CCl₄. The yield is 56 %. This reaction should be taken for 10 hours. The other condition is heating.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing when you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1.SMILES: c1c(ccc(c1C)C)C(C)(C)C
2.InChI: InChI=1/C12H18/c1-9-6-7-11(8-10(9)2)12(3,4)5/h6-8H,1-5H3
3.InChIKey: QRPPSTNABSMSCS-UHFFFAOYAF