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116119-03-0 | 1,3-Benzodioxole-5-carboxylic acid, 6-bromo-7-hydroxy-
CAS No: 116119-03-0 Catalog No: AG000BP4 MDL No:
Product Description
Catalog Number:
AG000BP4
Chemical Name:
1,3-Benzodioxole-5-carboxylic acid, 6-bromo-7-hydroxy-
CAS Number:
116119-03-0
Molecular Formula:
C8H5BrO5
Molecular Weight:
261.0263
IUPAC Name:
6-bromo-7-hydroxy-1,3-benzodioxole-5-carboxylic acid
InChI:
InChI=1S/C8H5BrO5/c9-5-3(8(11)12)1-4-7(6(5)10)14-2-13-4/h1,10H,2H2,(H,11,12)
InChI Key:
YPLBBJFYTBUNJA-UHFFFAOYSA-N
SMILES:
OC(=O)c1cc2OCOc2c(c1Br)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:
259.932g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
261.027g/mol
Monoisotopic Mass:
259.932g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
76A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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