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141106-23-2 | 8-Bromo-3,4-dihydrobenzo[b]oxepin-5(2H)-one
CAS No: 141106-23-2 Catalog No: AG001FXJ MDL No:MFCD09040560
Product Description
Catalog Number:
AG001FXJ
Chemical Name:
8-Bromo-3,4-dihydrobenzo[b]oxepin-5(2H)-one
CAS Number:
141106-23-2
Molecular Formula:
C10H9BrO2
Molecular Weight:
241.0813
MDL Number:
MFCD09040560
IUPAC Name:
8-bromo-3,4-dihydro-2H-1-benzoxepin-5-one
InChI:
InChI=1S/C10H9BrO2/c11-7-3-4-8-9(12)2-1-5-13-10(8)6-7/h3-4,6H,1-2,5H2
InChI Key:
LXKQMHNFHKVGAZ-UHFFFAOYSA-N
SMILES:
Brc1ccc2c(c1)OCCCC2=O
Properties
Complexity:
205
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
239.979g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
241.084g/mol
Monoisotopic Mass:
239.979g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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