CAS No.961-38-6,2,4,6-TRI-TERT-BUTYLANILINE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	961-38-6
Name:	2,4,6-TRI-TERT-BUTYLANILINE
Article Data:	23

Formula:	C₁₈H₃₁N
Molecular Weight:	261.451
Synonyms:	Aniline,2,4,6-tri-tert-butyl- (6CI,7CI,8CI);2,4,6-Tris(1,1-dimethylethyl)benzenamine;2,4,6-Tris(tert-butyl)aniline;
EINECS:	213-507-9
Density:	0.896 g/cm³
Melting Point:	145-147 °C(lit.)
Boiling Point:	302 °C at 760 mmHg
Flash Point:	123.7 °C
Solubility:	Insoluble in water.
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-37/39
Transport Information:	UN 2811
PSA:	26.02000
LogP:	5.74250

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Specification

The CAS registry number of Benzenamine,2,4,6-tris(1,1-dimethylethyl)- is 961-38-6. The IUPAC name is 2,4,6-tritert-butylaniline. In addition, the molecular formula is C₁₈H₃₁N and the molecular weight is 261.45. What's more, it belongs to the classes of Anilines, Aromatic Amines and Nitro Compounds; Amines; C11 to C38; Nitrogen Compounds.

Physical properties about Benzenamine,2,4,6-tris(1,1-dimethylethyl)- are: (1)ACD/LogP: 6.00; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6; (4)ACD/LogD (pH 7.4): 6; (5)ACD/BCF (pH 5.5): 21292.68; (6)ACD/BCF (pH 7.4): 21424.03; (7)ACD/KOC (pH 5.5): 43547.64; (8)ACD/KOC (pH 7.4): 43816.27; (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: 1.498; (14)Molar Refractivity: 85.65 cm³; (15)Molar Volume: 291.7 cm³; (16)Polarizability: 33.95 ×10^-24cm³; (17)Surface Tension: 29 dyne/cm; (18)Density: 0.896 g/cm³; (19)Flash Point: 123.7 °C; (20)Enthalpy of Vaporization: 54.22 kJ/mol; (21)Boiling Point: 302 °C at 760 mmHg; (22)Vapour Pressure: 0.00102 mmHg at 25°C.

Preparation of Benzenamine,2,4,6-tris(1,1-dimethylethyl)-: it can be prepared by 1,3,5-tri-tert-butyl-2-nitro-benzene. This reaction will need reagent 5percent sodium amalgam and solvent methanol. The reaction time is 5 hours by heating. The yield is about 56%.

Uses of Benzenamine,2,4,6-tris(1,1-dimethylethyl)-: it can be used to get P-chloro-N-(2,4,6-tri-tert-butylphenyl)-l3-iminophosphine. This reaction will need reagents PCl₃ and Et₃N, and solvent pentane. The reaction time is 5 days with ambient temperature. The yield is about 72%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. In case of 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: Nc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C
(2)InChI: InChI=1/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3
(3)InChIKey: REJGDSCBQPJPQT-UHFFFAOYAN