4-Methylbenzyl bromide - CAS 104-81-4

Technical Data

IUPAC Name:	1-(bromomethyl)-4-methylbenzene
Description:	4-Methylbenzyl bromide (CAS# 104-81-4) is used in the preparation of bis-phosphonium and phosphonium salts as trypanosomicide agents.
Molecular Weight:	185.06
Molecular Formula:	C8H9Br
Canonical SMILES:	CC1=CC=C(C=C1)CBr
InChI:	InChI=1S/C8H9Br/c1-7-2-4-8(6-9)5-3-7/h2-5H,6H2,1H3
InChI Key:	WZRKSPFYXUXINF-UHFFFAOYSA-N
Boiling Point:	218-220 ℃
Melting Point:	33-37 ℃
Flash Point:	98 °C (208 °F) - closed cup
Purity:	95 %
Density:	1.324 g/cm³
Solubility:	Insoluble in water
Appearance:	White to off white powder
Storage:	2-8 ℃
Decomposition:	When heated to decomposition it emits toxic fumes of br-. /xylyl bromide/
MDL:	MFCD00000181
LogP:	2.88990
Stability:	Stable under recommended storage conditions
Vapor Pressure:	0.09 [mmHg]

GHS Hazard Statement:	H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501
Signal Word:	Danger

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PMID	Publication Date	Title	Journal
22590036	20120401	1,2-Bis(4-methyl-benz-yl)diselane	Acta crystallographica. Section E, Structure reports online
19105723	20090101	Distributed Drug Discovery, Part 3: using D(3) methodology to synthesize analogs of an anti-melanoma compound	Journal of combinatorial chemistry
17269762	20070305	Synthesis, structure, and redox properties of N-confused bis(porphyrinatonickel(II)) linked by o-xylene	Inorganic chemistry
17971748	20060928	Synthesis of new N-quaternary-3-benzamidoquinuclidinium salts	Molecules (Basel, Switzerland)
16571107	20060329	Major congenital malformations and residential proximity to a regional industrial park including a national toxic waste site: an ecological study	Environmental health : a global access science source

Complexity:	72.6
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:	1
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3