4-Methylphenethyl bromide - CAS 6529-51-7

Name: 4-Methylphenethyl bromide
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	1-(2-bromoethyl)-4-methylbenzene
Description:	4-Methylphenethyl bromide (CAS# 6529-51-7) is a versatile reactant used in the preparation and electrophilic fluorocyclization of indene or dihydronaphthalene derivatives containing tethered arenes to form polycyclic products. It is also used in the preparation of potent and selective inhibitors of histone deacetylase 8 using click chemistry.
Molecular Weight:	199.09
Molecular Formula:	C9H11Br
Canonical SMILES:	CC1=CC=C(C=C1)CCBr
InChI:	InChI=1S/C9H11Br/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,6-7H2,1H3
InChI Key:	IAZCKSJRRRXZEY-UHFFFAOYSA-N
Boiling Point:	226 °C at 760 mmHg
Density:	1.312 g/cm³
Appearance:	Colorless to brown liquid
MDL:	MFCD00050368
LogP:	2.93240

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
WO-2019191327-A1	Ox2r compounds	20180327
EP-3773566-A1	Ox2r compounds	20180327
US-2021107914-A1	OX2R Compounds	20180327
US-2021163494-A1	OX2R Compounds	20180327
EP-3544979-A1	Oxadiazolones as transient receptor potential channel inhibitors	20161128

Complexity:	82.7
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	198.00441
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	198.00441
Rotatable Bond Count:	2
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.3