Methyl 3,5-Dibromobenzoate - CAS 51329-15-8

Catalog:	BB027409
Product Name:	Methyl 3,5-Dibromobenzoate
CAS:	51329-15-8
Synonyms:	3,5-dibromobenzoic acid methyl ester; methyl 3,5-dibromobenzoate

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Computed Properties

IUPAC Name:	methyl 3,5-dibromobenzoate
Description:	Methyl 3,5-Dibromobenzoate (CAS# 51329-15-8) is a useful research chemical.
Molecular Weight:	293.94
Molecular Formula:	C8H6Br2O2
Canonical SMILES:	COC(=O)C1=CC(=CC(=C1)Br)Br
InChI:	InChI=1S/C8H6Br2O2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,1H3
InChI Key:	GSMAWUZTAIOCPL-UHFFFAOYSA-N
Boiling Point:	294.2±20.0 ℃ (Predicted)
Melting Point:	64-65 ℃
Purity:	98 %
Density:	1.840±0.06 g/cm³(Predicted)
Appearance:	White to orange to green powder to crystal
MDL:	MFCD00082648
LogP:	2.99820

Publication Number	Title	Priority Date
JP-2021070684-A	Method for producing halogen compounds	20191030
JP-2020169287-A	Compounds, precursors, electrolyte membranes, fuel cells, water electrolysis and electrolysis technology	20190404
WO-2019184866-A1	Phosphate derivatives and use thereof	20180330
WO-2018165614-A1	Bacterial efflux pump inhibitors	20170310
US-2017088706-A1	Covalent and supramolecular polymers	20150928

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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:	162
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	293.87141
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	291.87345
Rotatable Bond Count:	2
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.6