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72917-32-9 | 1H-2-Benzopyran-1-one, 3-(1-bromobutyl)-
CAS No: 72917-32-9 Catalog No: AG005DZN MDL No:
Product Description
Catalog Number:
AG005DZN
Chemical Name:
1H-2-Benzopyran-1-one, 3-(1-bromobutyl)-
CAS Number:
72917-32-9
Molecular Formula:
C13H13BrO2
Molecular Weight:
281.1451
IUPAC Name:
3-(1-bromobutyl)isochromen-1-one
InChI:
InChI=1S/C13H13BrO2/c1-2-5-11(14)12-8-9-6-3-4-7-10(9)13(15)16-12/h3-4,6-8,11H,2,5H2,1H3
InChI Key:
BNDFUMBCPAVEHN-UHFFFAOYSA-N
SMILES:
CCCC(c1cc2ccccc2c(=O)o1)Br
Properties
Complexity:
298
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
280.01g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
281.149g/mol
Monoisotopic Mass:
280.01g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
Literature
| Title | Journal |
|---|---|
| Antifungal 3-butylisocoumarins from Asteraceae-Anthemideae. | Journal of natural products 20040101 |
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