January 18, 2025

CAS No. 127168-82-5

Product Details of [ 127168-82-5 ]

CAS No. :	127168-82-5	MDL No. :	MFCD20483255
Formula :	C₈H₇Br₃	Boiling Point :	–
Linear Structure Formula :	–	InChI Key :	ASZRHSLOVXUBHJ-UHFFFAOYSA-N
M.W :	342.85	Pubchem ID :	15167896
Synonyms :

Computed Properties of [ 127168-82-5 ]

TPSA :Topological Polar Surface Area	0	H-Bond Acceptor Count :	0
XLogP3 :	3.7	H-Bond Donor Count :	0
SP3 :	0.25	Rotatable Bond Count :	2

Safety of [ 127168-82-5 ]

Signal Word:	Warning	Class	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 127168-82-5 ]

Upstream synthesis route of [ 127168-82-5 ]
Downstream synthetic route of [ 127168-82-5 ]

[ 127168-82-5 ] Synthesis Path-Upstream 1~2

1
[ 576-23-8 ]
[ 127168-82-5 ]

Yield	Reaction Conditions	Operation in experiment
100%	With N-Bromosuccinimide In tetrachloromethaneIrradiation	General procedure (a): A solution of 1,2-dimethylaryle 2b-e,h (10 mmol) and finely pulverised N-bromosuccinimide (NBS 3.68 g, 21 mmol, 2.1 equiv) in CCl₄ (40-80 mL) was irradiated with HPK125 mercury lamp for 1-2 h with good stirring (tlc or ¹H NMR monitoring). The reaction mixture was diluted with CH₂Cl₂, washed with H₂O or 2 N aqueous NH₄Cl solution and dried over MgSO₄. The solvent was evaporated to give quantitatively 5b-e,h which was used without further purification.
11.6 g	With N-Bromosuccinimide; dibenzoyl peroxide In tetrachloromethaneReflux	Step A – Preparation of Int Int 15-1 A mixture of compound l-bromo-2,3-dimethylbenzene (10.0 g, 54.0 mmol), NBS (19.1 g, 108.0 mmol) and benzoyl peroxide (0.13 g, 0.54 mmol) in CC1₄ (100 mL) was refluxed overnight. The reaction was then cooled to 0°C and filtered. The filtrate was concentrated and purified by column chromatography (Petroleum Ether : EtOAc = 10: 1) to give compound Int 15-1 (1 1.6 g). H NMR (CDCI₃): δ 7.56 (d, J=8.0Hz, IH), 7.31 (d, J=6.8Hz, IH), 7.15 (t, J=8.0Hz, IH), 4.83 (s, 2H), 4.63 (s, 2H). MS (ESI): m/z (M+H)⁺ 343.
11.6 g	With N-Bromosuccinimide; dibenzoyl peroxide In tetrachloromethaneReflux	Step A – Preparation of Int 15-1 Int 15-1 A mixture of compound l-bromo-2,3-dimethylbenzene (10.0 g, 54.0 mmol), NBS (19.1 g, 108.0 mmol) and benzoyl peroxide (0.13 g, 0.54 mmol) in CCI₄ (100 mL) was refluxed overnight. The reaction was then cooled to 0°C and filtered. The filtrate was concentrated and purified by column chromatography (Petroleum Ether : EtOAc = 10: 1) to give compound Int 15-1 (11.6 g). 1H NMR (CDCI₃): δ 7.56 (d, J=8.0Hz, IH), 7.31 (d, J=6.8Hz, IH), 7.15 (t, J=8.0Hz, IH), 4.83 (s, 2H), 4.63 (s, 2H). MS (ESI): m/z (M+H)⁺ 343.