ChemicalBook CAS DataBase List 3972-65-4

3972-65-4

Name	1-Bromo-4-tert-butylbenzene
CAS	3972-65-4
EINECS(EC#)	223-599-2
Molecular Formula	C10H13Br
MDL Number	MFCD00000108
Molecular Weight	213.11
MOL File	3972-65-4.mol

Synonyms

1-Bromo-4-(1,1-dimethylethyl)benzene 1-BROMO-4-T-BUTYLBENZENE 1-BROMO-4-TERT-BUTYLBENZENE 1-BROMO-P-T-BUTYLBENZENE 2-(4'-BROMOPHENYL)-2-METHYLPROPANE 4-BROMO-TERT-BUTYLBENZENE 4-TERT-BUTYLBROMOBENZENE BROMO(4-)-TERT-BUTYLBENZENE BUTYLBROMOBENZENE P-BROMO-T-BUTYLBENZENE P-BROMO-TERT-BUTYLBENZENE 1-tert-Butyl-4-Bromobenzene 4-Bromo-t-butylbenzene 4-t-Butylbromobenzene 4-tert-Butyl-1-bromobenzene 4-tert-Butylphenyl Bromide Benzene, 1-bromo-4-tert-butyl- Benzene,1-bromo-4-(1,1-dimethylethyl) p-tert-Butylbromobenzene 4-Bromo-tetr-butylbenzene

Chemical Properties

Appearance	clear colorless to slightly yellow liquid
Melting point	13-16 °C(lit.)
Boiling point	80-81 °C2 mm Hg(lit.)
density	1.229 g/mL at 25 °C(lit.)
refractive index	n20/D 1.533(lit.)
Fp	97 °C
storage temp.	Sealed in dry,Room Temperature
form	Liquid
color	Clear colorless to slightly yellow
Specific Gravity	1.229
Water Solubility	Insoluble in water.
BRN	1859117
InChI	InChI=1S/C10H13Br/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3
InChIKey	XHCAGOVGSDHHNP-UHFFFAOYSA-N
SMILES	C1(Br)=CC=C(C(C)(C)C)C=C1
CAS DataBase Reference	3972-65-4(CAS DataBase Reference)
NIST Chemistry Reference	Benzene, 1-bromo-4-(1,1-dimethylethyl)-(3972-65-4)

Safety Data

Symbol(GHS)	GHS07
Signal word	Warning
Hazard statements	H315-H319
Precautionary statements	P302+P352-P305+P351+P338
Hazard Codes	Xi
Risk Statements	R36/37/38:Irritating to eyes, respiratory system and skin . less more
Safety Statements	S23:Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer) . S24/25:Avoid contact with skin and eyes . S37/39:Wear suitable gloves and eye/face protection . S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice . less more
WGK Germany	3
Hazard Note	Irritant
HazardClass	IRRITANT
HS Code	29036990

Raw materials And Preparation Products

Hazard Information

Chemical Properties

clear colorless to slightly yellow liquid

Uses

1-Bromo-4-tert-butylbenzene was used in the synthesis of 4-tert-butyl-phenylboronic acid1, 1-deoxy analogs of CP-47,497 (n = 0 to 7) and 1-deoxy analogs of CP-55,940 (n = 0 to 7). It undergoes lithium-bromide exchange reactions with n-butyllithium and tert-butyllithium at 0°C in various solvents.

General Description

1-Bromo-4-tert-butylbenzene undergoes lithium-bromide exchange reactions with n-butyllithium and tert-butyllithium at 0°C in various solvents.

Synthesis

253185-03-4

3972-65-4

Iron powder (0.03 mmol) was added to a solution of tert-butylbenzene (1.0 mmol) in dichloromethane (0.15 mL) at 0°C and under argon protection. Bromine (1.05 mmol) was added slowly and the reaction mixture was stirred at room temperature overnight. Upon completion of the reaction, the reaction mixture was washed with 1 M NaOH solution and subsequently extracted with dichloromethane (3×). The organic phases were combined, dried with anhydrous magnesium sulfate and concentrated under reduced pressure to remove the solvent. The crude product was purified by distillation under reduced pressure (about 100 °C, 120 Pa) to give a colorless oily liquid in 80% yield.

References

[1] Tetrahedron Letters, 2003, vol. 44, # 30, p. 5747 - 5750
[2] RSC Advances, 2014, vol. 4, # 92, p. 51016 - 51021
[3] Bulletin of the Chemical Society of Japan, 1989, vol. 62, # 2, p. 439 - 443
[4] Journal of Organic Chemistry, 1988, vol. 53, # 23, p. 5545 - 5547
[5] Russian Journal of General Chemistry, 2010, vol. 80, # 3, p. 451 - 454

Material Safety Data Sheet(MSDS)

Spectrum Detail

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