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tert-Butyl chloride

tert-Butyl chloride structure

CAS No:
507-20-0
Formula:
C4H9Cl
Chemical Name:
tert-Butyl chloride
Synonyms:
Propane,2-chloro-2-methyl-;2-Chloro-2-methylpropane;2-Chloroisobutane;Trimethylchloromethane;2-Methyl-2-propyl chloride;2-Methyl-2-chloropropane;Chlorotrimethylmethane;1,1-Dimethylethyl chloride;1-Chloro-1,1-dimethylethane;tert-Butyl chloride;NSC 6527
Categories:
Chemical Reagents > Organic Reagents

Description

Tert-Butyl chloride is an organic compound, a colorless and transparent liquid, with a chemical formula of C4H9Cl, a density of 0.9g/cm3, a boiling point of 78℃, a freezing point of -27.1℃, a refractive index of 1.3856, and a flash point of 0℃. Tert-Butyl chloride is an organic halogen compound with relatively high stability and solubility. It is miscible with alcohol and ether, but difficult to dissolve in water.

tert-Butyl chloride Basic Attributes

Molecular Weight：

92.567

Exact Mass：

92.57

EC Number：

208-066-4

UNII：

JN2YO95TZ0

NSC Number：

6527

UN Number：

1127

DSSTox ID：

DTXSID2023937

HScode：

2903199000

Characteristics

PSA：

XLogP3：

2.20

Appearance：

Liquid

Density：

0.8511 g/cm³ @ Temp: 20 °C

Melting Point：

-26 °C

Boiling Point：

50.9 °C

Flash Point：

18.3±0.0 °C

Refractive Index：

1.395

Water Solubility：

SLIGHTLY SOLUBLE

Storage Conditions：

Flammables area

Vapor Pressure：

4.82 psi ( 20 °C)

Vapor Density：

3.2 (vs air)

OH：

4.10e-13 cm3/molecule*sec

Safety Information

Packing level：

Hazard category：

Transport codes：

UN 1127 3/PG 2

wgk germany：

hazard class code：

R11

safety instructions：

S16-S29-S33-S7/9-S9

RTECS Number：

TX5040000

Marks：

F:Flammable;

Stability/Shelf Life：

Stable. Extremely flammable. Note low flash point. Incompatible with strong oxidizing agents. Vapour, being much denser than air, may travel considerable distances to a source of ignition. Hygroscopic.

Precautionary statement(s)：

P210

Hazard Statements：

H225

RIDADR：

UN 1127

Fire Hazards：

Flammable - 3rd degree

GHS Classification：

|Danger|H225: Highly Flammable liquid and vapor [Danger Flammable liquids]|P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501

tert-Butyl chloride Use and Manufacturing

Uses

Tert-Butyl chloride can be prepared by a variety of methods, the most common of which is to react tert-butyl alcohol with hydrochloric acid. The reaction conditions are to carry out in an anhydrous environment, add excess hydrochloric acid, and the reaction temperature is 0-5℃. After the reaction, high-purity tert-Butyl chloride can be obtained through distillation and purification processes. Tert-Butyl chloride is mainly used to synthesize the fragrance xylene musk, and can also be used to synthesize pesticides and other fine chemical products. In the field of medicine, it is a commonly used intermediate that can be used to prepare a variety of drugs, such as antibiotics, anti-inflammatory drugs, etc. In the field of pesticides, tert-butyl chloride can be used to prepare pesticides such as insecticides and fungicides. In the field of dyes, it can be used to prepare a variety of dyes, such as acid dyes, direct dyes, etc.

Manufacturing Info：

All other basic organic chemical manufacturing|Propane, 2-chloro-2-methyl-: ACTIVE

Use Classification：

Fire Hazards -> Flammable - 3rd degree

Analysis Methods

Name	Column Shape	Active Phase(℃)	Retention index	Temperature Control	Method	Comments	Reference
Kovats' RI, non-polar column, isothermal	Packed	Squalane	524.	110.	isothermal	N2, Chromosorb W (60-80 mesh); Column length: 3. m	Engewald, V.W.Mai, H.Mühlstädt, M.Gaschromatographische Charakterisierung von Chlorierungs-produkten des IsobutensJ. Prakt. Chem.1976, 318, 4, 565-574.
Kovats' RI, non-polar column, isothermal	Packed	Squalane	518.	27.	isothermal	He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm	Hively, R.A.Hinton, R.E.Variation of the retention index with temperature on squalane substratesJ. Gas Chromatogr.1968, 6, 4, 203-217.
Kovats' RI, non-polar column, isothermal	Packed	Squalane	521.	49.	isothermal	He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm	Hively, R.A.Hinton, R.E.Variation of the retention index with temperature on squalane substratesJ. Gas Chromatogr.1968, 6, 4, 203-217.
Kovats' RI, non-polar column, isothermal	Packed	Squalane	523.	67.	isothermal	He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm	Hively, R.A.Hinton, R.E.Variation of the retention index with temperature on squalane substratesJ. Gas Chromatogr.1968, 6, 4, 203-217.
Kovats' RI, non-polar column, isothermal	Packed	Squalane	525.	86.	isothermal	He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm	Hively, R.A.Hinton, R.E.Variation of the retention index with temperature on squalane substratesJ. Gas Chromatogr.1968, 6, 4, 203-217.

Computed Properties

Molecular Weight:92.57
XLogP3:1.8
Exact Mass:92.0392780
Monoisotopic Mass:92.0392780
Heavy Atom Count:5
Complexity:25.1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Synthesis Route

34188-78-8

66832-24-4

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