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3978-81-2

Basic Information
CAS No.: 3978-81-2
Name: 4-tert-Butylpyridine
Article Data: 40
Cas Database
Molecular Structure:
Molecular Structure of 3978-81-2 (4-tert-Butylpyridine)
Formula: C9H13N
Molecular Weight: 135.209
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: N/A
Appearance: clear colorless to slightly yellow liquid
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
Transport Information: N/A
PSA: 12.89000
LogP: 2.37910
Synthetic route
23569-17-7

4-tert-butylpyridine N-oxide

3978-81-2

4-tert-butylpyridine

Conditions
ConditionsYield
With titanium tetrachloride; tin(ll) chloride In benzene for 0.5h; Ambient temperature;99%
With ammonium formate; palladium on activated charcoal In methanol for 0.166667h; Ambient temperature;97%
With sodium hypophosphite; palladium on activated charcoal In acetic acid at 60℃; for 1h;97%
34995-29-4

1-chloro-2-methyl-2-(4-pyridyl)propane

3978-81-2

4-tert-butylpyridine

Conditions
ConditionsYield
With lithium In tetrahydrofuran a) 0 deg C, 90 min, b) 25 deg C, 4 h;91%
594-19-4

tert.-butyl lithium

181219-01-2

4-pyridineboronic acid pinacol ester

3978-81-2

4-tert-butylpyridine

Conditions
ConditionsYield
Stage #1: tert.-butyl lithium; 4-pyridineboronic acid pinacol ester In tetrahydrofuran at -78 - 20℃; for 0.833333h; Inert atmosphere;
Stage #2: With trifluoroacetyl chloride In tetrahydrofuran at -78 - 40℃; for 15.5h; Inert atmosphere; Further stages;
85%
23569-17-7

4-tert-butylpyridine N-oxide

16420-13-6

N,N-Dimethylthiocarbamoyl chloride

A

3978-81-2

4-tert-butylpyridine

B

C12H18N2OS

Conditions
ConditionsYield
In acetonitrile at 81℃; for 4h;A 81%
B 4%
38442-51-2

tert-butylmercury chloride

22581-65-3

1-Methoxypyridinium iodide

A

3978-81-2

4-tert-butylpyridine

B

5944-41-2

2-tert-butylpyridine

C

29939-31-9

2,4-di-tert-butylpyridine

Conditions
ConditionsYield
With potassium iodide In dimethyl sulfoxide at 35 - 40℃; for 0.5h; Irradiation;A 71%
B 23%
C n/a

4-tert-Butyl-1-(2,5-dimethyl-pyrrol-1-yl)-1,4-dihydro-pyridine

3978-81-2

4-tert-butylpyridine

Conditions
ConditionsYield
With 2,2'-azobis(isobutyronitrile) In tetrahydrofuran for 72h; Heating;55%
100-48-1

pyridine-4-carbonitrile

84379-72-6

1,3-dioxoisoindolin-2-yl 3,3-dimethylbutanoate

3978-81-2

4-tert-butylpyridine

Conditions
ConditionsYield
Stage #1: pyridine-4-carbonitrile; 1,3-dioxoisoindolin-2-yl 3,3-dimethylbutanoate With bis(pinacol)diborane; zinc(II) chloride In tert-butyl methyl ether at 80℃; for 24h;
Stage #2: With sodium carbonate In water regioselective reaction;
35%
696-30-0

4-s-propylpyridine

74-87-3

methylene chloride

3978-81-2

4-tert-butylpyridine

Conditions
ConditionsYield
With ammonia; sodium amide
110-86-1

pyridine

38442-51-2

tert-butylmercury chloride

A

3978-81-2

4-tert-butylpyridine

B

5944-41-2

2-tert-butylpyridine

Conditions
ConditionsYield
With 1,4-diaza-bicyclo[2.2.2]octane at 40℃; for 5h; Irradiation; Yield given. Yields of byproduct given. Title compound not separated from byproducts;
110-86-1

pyridine

89379-02-2

tert-butylmercury iodide

A

3978-81-2

4-tert-butylpyridine

B

5944-41-2

2-tert-butylpyridine

Conditions
ConditionsYield
With toluene-4-sulfonic acid; potassium iodide In dimethyl sulfoxide Irradiation;
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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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