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2,6-Bis(bromomethyl)naphthalene

2,6-Bis(bromomethyl)naphthalene - CAS 4542-77-2

Catalog:	BB025861
Product Name:	2,6-Bis(bromomethyl)naphthalene
CAS:	4542-77-2
Synonyms:	2,6-bis(bromomethyl)naphthalene

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Computed Properties

IUPAC Name:	2,6-bis(bromomethyl)naphthalene
Description:	2,6-Bis(bromomethyl)naphthalene (CAS# 4542-77-2) is a highly active organic DNA crosslinking molecule.
Molecular Weight:	314.02
Molecular Formula:	C12H10Br2
Canonical SMILES:	C1=CC2=C(C=CC(=C2)CBr)C=C1CBr
InChI:	InChI=1S/C12H10Br2/c13-7-9-1-3-11-6-10(8-14)2-4-12(11)5-9/h1-6H,7-8H2
InChI Key:	JRHSGFPVPTWMND-UHFFFAOYSA-N
Boiling Point:	386.3 ℃ at 760 mmHg
Melting Point:	183-187 ℃ (lit.)
Purity:	95 %
Density:	1.72 g/cm³
Appearance:	White to tan powder or crystals
MDL:	MFCD00228693
LogP:	4.62960

Publication Number	Title	Priority Date
WO-2021193952-A1	Compound, resin composition, resin sheet, resin cured product, and multilayer substrate	20200327
DE-102019127296-A1	Precursors for the preparation of heterochinoid tetrathiafulvalene derivatives	20191010
WO-2020203444-A1	Compound, resin composition and polymerization product	20190329
WO-2020203449-A1	Epoxy resin, resin composition, resin sheet, resin cured product, resin substrate and multilayer substrate	20190329
WO-2020169987-A1	Treatment stratification for an exacerbation of inflammation	20190222

PMID	Publication Date	Title	Journal
19394834	20090515	Unique behavior of 2,6-bis(bromomethyl)naphthalene as a highly active organic DNA crosslinking molecule	Bioorganic & medicinal chemistry

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GHS Hazard Statement:	H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P264, P273, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P391, P405, and P501
Signal Word:	Danger

Complexity:	161
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	313.91288
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	311.91493
Rotatable Bond Count:	2
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.7