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819800-72-1 | 2H-1,5-Benzodioxepin-6-carboxylic acid, 8-bromo-3,4-dihydro-
CAS No: 819800-72-1 Catalog No: AG004ZT8 MDL No:
Product Description
Catalog Number:
AG004ZT8
Chemical Name:
2H-1,5-Benzodioxepin-6-carboxylic acid, 8-bromo-3,4-dihydro-
CAS Number:
819800-72-1
Molecular Formula:
C10H9BrO4
Molecular Weight:
273.0801
IUPAC Name:
8-bromo-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid
InChI:
InChI=1S/C10H9BrO4/c11-6-4-7(10(12)13)9-8(5-6)14-2-1-3-15-9/h4-5H,1-3H2,(H,12,13)
InChI Key:
FFIZOJMFPFGOOT-UHFFFAOYSA-N
SMILES:
Brc1cc2OCCCOc2c(c1)C(=O)O
Properties
Complexity:
246
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
271.968g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
273.082g/mol
Monoisotopic Mass:
271.968g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
55.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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