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3978-81-2

Basic Information
CAS No.: 3978-81-2
Name: 4-tert-Butylpyridine
Molecular Structure:
Molecular Structure of 3978-81-2 (4-tert-Butylpyridine)
Formula: C9H13N
Molecular Weight: 135.21
Synonyms: Pyridine,4-(1,1-dimethylethyl)-;Pyridine,4-tert-butyl- (6CI,7CI,8CI);4-(1,1-Dimethylethyl)pyridine;4-t-Butylpyridine;NSC 5104;p-tert-Butylpyridine;
EINECS: 223-614-2
Density: 0.905 g/cm3
Melting Point: -40°C(lit.)
Boiling Point: 197.1 °C at 760 mmHg
Flash Point: 63.3 °C
Solubility:
Appearance: clear colorless to slightly yellow liquid
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
Transport Information:
PSA: 12.89000
LogP: 2.37910
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Specification

The CAS register number of 4-tert-Butylpyridine is 3978-81-2. It also can be called as Pyridine, 4-tert-butyl-; 4-(t-Butyl)pyridine; p-tert-Butyl pyridine. The molecular formula about this chemical is C9H13N and the molecular weight is 135.21. It belongs to the following product categories which include C9 to C46; Heterocyclic Building Blocks; Pyridines and so on.

Physical properties about 4-tert-Butylpyridine are: (1)ACD/LogP: 2.741; (2)ACD/LogD (pH 5.5): 2.14; (3)ACD/LogD (pH 7.4): 2.73; (4)ACD/BCF (pH 5.5): 17.81; (5)ACD/BCF (pH 7.4): 68.74; (6)ACD/KOC (pH 5.5): 184.33; (7)ACD/KOC (pH 7.4): 711.29; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.484 ; (11)Molar Refractivity: 42.731 cm3; (12)Molar Volume: 149.345 cm3; (13)Polarizability: 16.94 10-24cm3; (14)Surface Tension: 29.9799995422363 dyne/cm; (15)Density: 0.905 g/cm3; (16)Flash Point: 63.333 °C; (17)Enthalpy of Vaporization: 41.558 kJ/mol; (18)Boiling Point: 197.095 °C at 760 mmHg; (19)Vapour Pressure: 0.541999995708466 mmHg at 25°C

Preparation of 4-tert-Butylpyridine: this chemical can be prepared by 4-tert-butyl-pyridine 1-oxide. This reaction will need reagent aq. NaOH, thiourea S,S-dioxide and solvent ethanol. The reaction time is 1 hour(s) with reaction temperature of 80 - 85 °C. The yield is about 84%.

Preparation of 4-tert-Butylpyridine

Uses of 4-tert-Butylpyridine: it can be used to produce N-(2',4'-dinitrophenyl)-4-tert-butylpyridinium chloride with 1-chloro-2,4-dinitro-benzene at heating. This reaction is a kind of Arylation. It will need solvent acetone with reaction time of 12 hours. The yield is about 72%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. 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: n1ccc(cc1)C(C)(C)C
(2)InChI: InChI=1/C9H13N/c1-9(2,3)8-4-6-10-7-5-8/h4-7H,1-3H3
(3)InChIKey: YSHMQTRICHYLGF-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C9H13N/c1-9(2,3)8-4-6-10-7-5-8/h4-7H,1-3H3
(5)Std. InChIKey: YSHMQTRICHYLGF-UHFFFAOYSA-N

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