CAS 158717-85-2 | 2H-1-Benzopyran-2-one, 7-[(6-bromohexyl)oxy]-4-methyl- | CAS Number 158717-85-2

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158717-85-2 | 2H-1-Benzopyran-2-one, 7-[(6-bromohexyl)oxy]-4-methyl-

CAS No: 158717-85-2 Catalog No: AG001QRX MDL No:

Product Description

Catalog Number:

AG001QRX

Chemical Name:

2H-1-Benzopyran-2-one, 7-[(6-bromohexyl)oxy]-4-methyl-

CAS Number:

158717-85-2

Molecular Formula:

C16H19BrO3

Molecular Weight:

339.2243

IUPAC Name:

7-(6-bromohexoxy)-4-methylchromen-2-one

InChI:

InChI=1S/C16H19BrO3/c1-12-10-16(18)20-15-11-13(6-7-14(12)15)19-9-5-3-2-4-8-17/h6-7,10-11H,2-5,8-9H2,1H3

InChI Key:

ZHGRCMFDVGOJCS-UHFFFAOYSA-N

SMILES:

BrCCCCCCOc1ccc2c(c1)oc(=O)cc2C

Properties

Complexity:

354

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

338.052g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

339.229g/mol

Monoisotopic Mass:

338.052g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

35.5A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

4.4

Literature

Title	Journal
7-(6-Bromo-hex-yloxy)-4-methyl-2H-chromen-2-one.	Acta crystallographica. Section E, Structure reports online 20120601
Synthesis and evaluation of a class of new coumarin triazole derivatives as potential antimicrobial agents.	Bioorganic & medicinal chemistry letters 20110201