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769-92-6

Basic Information
CAS No.: 769-92-6
Name: 4-tert-Butylaniline
Article Data: 134
Molecular Structure:
Molecular Structure of 769-92-6 (4-tert-Butylaniline)
Formula: C10H15N
Molecular Weight: 149.236
Synonyms: Aniline,p-tert-butyl- (6CI,7CI,8CI);4-(1,1-Dimethylethyl)benzenamine;4-Amino-tert-butylbenzene;4-tert-Butylaniline;4-tert-Butylbenzenamine;4-tert-Butylphenylamine;p-tert-Butylaniline;
EINECS: 212-215-9
Density: 0.937 g/cm3
Melting Point: 15-16 ºC
Boiling Point: 90-93 ºC (3 mmHg)
Flash Point: 101 ºC
Solubility: Insoluble in water.
Appearance: Clear slight brown liquid.
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
PSA: 26.02000
LogP: 3.14750
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Specification

The Benzenamine,4-(1,1-dimethylethyl)-, with the CAS registry number 769-92-6, has the IUPAC name of 4-tert-butylaniline. product categories: Drug Intermediates; Aromatics; Amines; Phenyls & Phenyl-Het; C9 to C10; Nitrogen Compounds. clear orange-red to brownish liquid light sensitive

The physical properties of this chemical are as below: (1)ACD/LogP: 2.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.52; (4)ACD/LogD (pH 7.4): 2.62; (5)ACD/BCF (pH 5.5): 45.83; (6)ACD/BCF (pH 7.4): 57.97; (7)ACD/KOC (pH 5.5): 502.63; (8)ACD/KOC (pH 7.4): 635.77; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 3.24; (13)Index of Refraction: 1.529; (14)Molar Refractivity: 48.87 cm3; (15)Molar Volume: 158.4 cm3; (16)Polarizability: 19.37 ×10-24 cm3;  (17)Surface Tension: 33.5 dyne/cm; (18)Density: 0.942 g/cm3; (19)Flash Point: 101.7 °C; (20)Enthalpy of Vaporization: 47.5 kJ/mol; (21)Boiling Point: 238.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0431 mmHg at 25°C; (23)Exact Mass: 149.120449; (24)MonoIsotopic Mass: 149.120449; (25)Topological Polar Surface Area: 26; (26)Heavy Atom Count: 11; (27)Complexity: 115.

Use of this chemical: Benzenamine,4-(1,1-dimethylethyl)- could react with formic acid to produce formic acid-(4-tert-butyl-anilide). This reaction could happen in the presence of the solvent of toluene in the condition of heating.

Production method of this chemical: 1-tert-butyl-4-nitro-benzene could react to produce Benzenamine,4-(1,1-dimethylethyl)-. This reaction could happen in the presence of the reagent of Fe, aq. HCl.

As to its usage, it is widely applied in many ways. It could be used as the intermediate of acidic dye, and could also be used in the synthesis of pesticide and other medicines. In addition, it is also be used in plastic and rubber additives.

When you deal with this chemical, you should be careful. This is a kind of irritant chemical which is irritating to eyes, respiratory system and skin and it may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable protective clothing. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)N
(2)InChI: InChI=1S/C10H15N/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,11H2,1-3H3
(3)InChIKey: WRDWWAVNELMWAM-UHFFFAOYSA-N