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264-25-5 | 2-Benzoxepin
CAS No: 264-25-5 Catalog No: AG002T2B MDL No:
Product Description
Catalog Number:
AG002T2B
Chemical Name:
2-Benzoxepin
CAS Number:
264-25-5
Molecular Formula:
C10H8O
Molecular Weight:
144.1699
IUPAC Name:
2-benzoxepine
InChI:
InChI=1S/C10H8O/c1-2-5-10-8-11-7-3-6-9(10)4-1/h1-8H
InChI Key:
GXFIQHWKGLBSLN-UHFFFAOYSA-N
SMILES:
C1=CC=c2c(=CO1)cccc2
Properties
Complexity:
301
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
144.058g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
144.173g/mol
Monoisotopic Mass:
144.058g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
9.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
Literature
| Title | Journal |
|---|---|
| Production of unusual dispiro metabolites in Pestalotiopsis virgatula endophyte cultures: HPLC-SPE-NMR, electronic circular dichroism, and time-dependent density-functional computation study. | Journal of natural products 20111028 |
| HPLC-SPE-NMR identification of a novel metabolite containing the benzo[c]oxepin skeleton from the endophytic fungus Pestalotiopsis virgatula culture. | Planta medica 20090801 |
| Xylarinols A and B, two new 2-benzoxepin derivatives from the fruiting bodies of Xylaria polymorpha. | The Journal of antibiotics 20090301 |
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