CAS No.91552-82-8,2-(4-TERT-BUTYLPHENYL)ETHYLAMINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	91552-82-8
Name:	2-(4-TERT-BUTYLPHENYL)ETHYLAMINE
Article Data:	4

Formula:	C₁₂H₁₉N
Molecular Weight:	177.29
Synonyms:	Phenethylamine,p-tert-butyl- (7CI);2-(4-tert-Butylphenyl)ethylamine;4-(tert-Butyl)phenethylamine;
Density:	0.92g/cm³
Boiling Point:	259.3 °C at 760 mmHg
Flash Point:	115.7 °C
Hazard Symbols:	Xi
Risk Codes:	34
Safety:	26-36/37/39
PSA:	26.02000
LogP:	3.18560

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Specification

The Benzeneethanamine,4-(1,1-dimethylethyl)-, with CAS registry number 91552-82-8, has the systematic name of 2-(4-tert-butylphenyl)ethanamine. Besdies this, it is also called Benzeneethanamine, 4-(1,1-dimethylethyl)-. And the chemical formula of this chemical is C₁₂H₁₉N.

Physical properties of Benzeneethanamine,4-(1,1-dimethylethyl)-: (1)ACD/LogP: 3.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.06; (4)ACD/LogD (pH 7.4): 0.64; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.01; (8)ACD/KOC (pH 7.4): 3.79; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 3.24 Å²; (13)Index of Refraction: 1.511; (14)Molar Refractivity: 57.72 cm³; (15)Molar Volume: 192.6 cm³; (16)Polarizability: 22.88×10^-24cm³; (17)Surface Tension: 32.7 dyne/cm; (18)Enthalpy of Vaporization: 49.69 kJ/mol; (19)Vapour Pressure: 0.0131 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-tert-butyl-phenethylamine and thiocarbonyl dichloride. This reaction will need reagent Et3N and solvent ethyl acetate. The yield is about 80%.

When you are using this chemical, please be cautious about it as the following:
The Benzeneethanamine,4-(1,1-dimethylethyl)- may cause burns. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(ccc1C(C)(C)C)CCN
(2)InChI: InChI=1/C12H19N/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h4-7H,8-9,13H2,1-3H3
(3)InChIKey: WKCZSFRAGKIIKN-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C12H19N/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h4-7H,8-9,13H2,1-3H3
(5)Std. InChIKey: WKCZSFRAGKIIKN-UHFFFAOYSA-N