(2-Bromoethyl)benzene - CAS 103-63-9

Name: (2-Bromoethyl)benzene
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	2-bromoethylbenzene
Description:	(2-Bromoethyl)benzene (CAS# 103-63-9) is used in the synthesis of sulforaphane derivatives used as potential antitumor agents. As well, used in the synthesis of 1,2-benzisothiazol-3-one derivatives as potent CASpase-3-inhibitors.
Molecular Weight:	185.06
Molecular Formula:	C8H9Br
Canonical SMILES:	C1=CC=C(C=C1)CCBr
InChI:	InChI=1S/C8H9Br/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChI Key:	WMPPDTMATNBGJN-UHFFFAOYSA-N
Boiling Point:	220-221 °C
Melting Point:	-56 °C
Purity:	95 %
Density:	1.355 g/cm³
Appearance:	Colourless to yellow liquid
Storage:	Keep away from heat, sparks, and flame. Keep away from sources of ignition. Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
MDL:	MFCD00000240
LogP:	2.62400
Vapor Pressure:	0.24 [mmHg]

GHS Hazard Statement:	H302 (98.8%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P280, P301+P312, P302+P352, P305+P351+P338, P321, P330, P332+P313, P337+P313, P362, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
CN-113292634-A	Mu/delta opioid receptor dual agonist and medical application thereof	20210623
CN-113292484-A	3- (4-methylpiperidine-1-yl) -3-benzylurea compound and analogue, preparation method and application thereof	20210604
CN-113292515-A	Urea compound containing piperazine group and preparation method and application thereof	20210604
CN-113354621-A	Pyridine group-containing 1-substituted benzyl-3-aryl urea compound and preparation method and application thereof	20210604
US-2021212320-A1	Fruit thinning method with 1-aminocyclopropane carboxylic acid	20210330

PMID	Publication Date	Title	Journal
22969604	20120901	1-{[Dimeth-yl(phen-yl)sil-yl]meth-yl}-3-(2-phenyl-eth-yl)-1H-benzimidazol-3-ium bromide monohydrate	Acta crystallographica. Section E, Structure reports online
22058941	20110901	2-Phenyl-ethyl 1-thio-β-d-galactopyran-oside hemihydrate	Acta crystallographica. Section E, Structure reports online
20856855	20100914	A novel histone deacetylase inhibitor exhibits antitumor activity via apoptosis induction, F-actin disruption and gene acetylation in lung cancer	PloS one
20238107	20100501	Targeted LC-MS derivatization for aldehydes and carboxylic acids with a new derivatization agent 4-APEBA	Analytical and bioanalytical chemistry
20221537	20100328	Synthesis, characterization and catalytic function of a B12-hyperbranched polymer	Dalton transactions (Cambridge, England : 2003)

Complexity:	65
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:	2
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.1