Methyl 5-Bromobenzofuran-2-carboxylate - CAS 26028-36-4

Catalog:	BB019106
Product Name:	Methyl 5-Bromobenzofuran-2-carboxylate
CAS:	26028-36-4
Synonyms:	5-bromo-2-benzofurancarboxylic acid methyl ester; methyl 5-bromo-1-benzofuran-2-carboxylate

Technical Data

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Computed Properties

IUPAC Name:	methyl 5-bromo-1-benzofuran-2-carboxylate
Description:	Methyl 5-Bromobenzofuran-2-carboxylate (CAS# 26028-36-4) is used in the synthesis of biscationic, trypanocidal 1-benzofuran compounds.
Molecular Weight:	255.06
Molecular Formula:	C10H7BrO3
Canonical SMILES:	COC(=O)C1=CC2=C(O1)C=CC(=C2)Br
InChI:	InChI=1S/C10H7BrO3/c1-13-10(12)9-5-6-4-7(11)2-3-8(6)14-9/h2-5H,1H3
InChI Key:	ZZDBMDNRQQDSKG-UHFFFAOYSA-N
Boiling Point:	314.7 ℃ at 760 mmHg
Density:	1.589 g/cm³
MDL:	MFCD02625603
LogP:	2.98190

Publication Number	Title	Priority Date
AU-2018268311-A1	Pyrimidine derivatives as PGE2 receptor modulators	20170518
CA-3060394-A1	Pyrimidine derivatives as pge2 receptor modulators	20170518
CN-110612299-A	Pyrimidine derivatives as PGE2 receptor modulators	20170518
EP-3625228-A1	Pyrimidine derivatives as pge2 receptor modulators	20170518
KR-20200007932-A	Pyrimidine Derivatives as PGE2 Receptor Modulators	20170518

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, and P501
Signal Word:	Warning

Complexity:	231
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	253.95786
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	253.95786
Rotatable Bond Count:	2
Topological Polar Surface Area:	39.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.2