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116269-58-0 | 1-Benzoxepin-5(2H)-one, 8-chloro-3,4-dihydro-2-phenyl-
CAS No: 116269-58-0 Catalog No: AG000C2R MDL No:
Product Description
Catalog Number:
AG000C2R
Chemical Name:
1-Benzoxepin-5(2H)-one, 8-chloro-3,4-dihydro-2-phenyl-
CAS Number:
116269-58-0
Molecular Formula:
C16H13ClO2
Molecular Weight:
272.7262
IUPAC Name:
8-chloro-2-phenyl-3,4-dihydro-2H-1-benzoxepin-5-one
InChI:
InChI=1S/C16H13ClO2/c17-12-6-7-13-14(18)8-9-15(19-16(13)10-12)11-4-2-1-3-5-11/h1-7,10,15H,8-9H2
InChI Key:
ZJPPOKGVWHKKBI-UHFFFAOYSA-N
SMILES:
Clc1ccc2c(c1)OC(CCC2=O)c1ccccc1
Properties
Complexity:
325
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
272.06g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
272.728g/mol
Monoisotopic Mass:
272.06g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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