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874889-10-8 | 1-Benzoxepin-4-carboxylic acid, 7,8-dichloro-2,3-dihydro-
CAS No: 874889-10-8 Catalog No: AG004FKV MDL No:
Product Description
Catalog Number:
AG004FKV
Chemical Name:
1-Benzoxepin-4-carboxylic acid, 7,8-dichloro-2,3-dihydro-
CAS Number:
874889-10-8
Molecular Formula:
C11H8Cl2O3
Molecular Weight:
259.0854
IUPAC Name:
7,8-dichloro-2,3-dihydro-1-benzoxepine-4-carboxylic acid
InChI:
InChI=1S/C11H8Cl2O3/c12-8-4-7-3-6(11(14)15)1-2-16-10(7)5-9(8)13/h3-5H,1-2H2,(H,14,15)
InChI Key:
ZJHSZZZNSQVKOP-UHFFFAOYSA-N
SMILES:
OC(=O)C1=Cc2cc(Cl)c(cc2OCC1)Cl
Properties
Complexity:
316
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
257.985g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
259.082g/mol
Monoisotopic Mass:
257.985g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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