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2-Bromo-1,4-dimethylbenzene

2-Bromo-1,4-dimethylbenzene - CAS 553-94-6

Catalog:	BB029023
Product Name:	2-Bromo-1,4-dimethylbenzene
CAS:	553-94-6
Synonyms:	2-bromo-1,4-dimethylbenzene

Technical Data

Safety and Hazards

Patents

Literatures

Computed Properties

IUPAC Name:	2-bromo-1,4-dimethylbenzene
Description:	2-Bromo-1,4-dimethylbenzene (CAS# 553-94-6) is used in the preparation of novel 4-anilinoquinzaolines which act as inhibitors of epidermal growth factor receptor.
Molecular Weight:	185.06
Molecular Formula:	C8H9Br
Canonical SMILES:	CC1=CC(=C(C=C1)C)Br
InChI:	InChI=1S/C8H9Br/c1-6-3-4-7(2)8(9)5-6/h3-5H,1-2H3
InChI Key:	QXISTPDUYKNPLU-UHFFFAOYSA-N
Boiling Point:	199-201 °C
Density:	1.34 g/cm³
Appearance:	Leaflets or oil
Decomposition:	Decomposed slowly by water
MDL:	MFCD00000074
LogP:	3.06590

Publication Number	Title	Priority Date
CN-113219085-A	Detection method of 2, 3-dimethyl bromobenzene related substances	20210331
CN-112321639-A	Preparation method of aryl diphenylphosphine derivative	20201110
WO-2021191384-A1	Aryl piperidines as monoacylglycerol lipase modulators	20200326
WO-2021163727-A1	Pikfyve kinase inhibitors	20200211
WO-2021102896-A1	Organic compounds	20191129

PMID	Publication Date	Title	Journal
21540525	20110501	A sodium salt of the dimer of boronoterephthalic acid anhydride	Acta crystallographica. Section C, Crystal structure communications

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Related Functional Groups

Halides

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	90.6
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	183.98876
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	183.98876
Rotatable Bond Count:	0
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.4