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113511-26-5 | 1,3-Benzodioxole-5-carboxylic acid, 4-bromo-7-methoxy-
CAS No: 113511-26-5 Catalog No: AG0008UE MDL No:
Product Description
Catalog Number:
AG0008UE
Chemical Name:
1,3-Benzodioxole-5-carboxylic acid, 4-bromo-7-methoxy-
CAS Number:
113511-26-5
Molecular Formula:
C9H7BrO5
Molecular Weight:
275.0529
IUPAC Name:
4-bromo-7-methoxy-1,3-benzodioxole-5-carboxylic acid
InChI:
InChI=1S/C9H7BrO5/c1-13-5-2-4(9(11)12)6(10)8-7(5)14-3-15-8/h2H,3H2,1H3,(H,11,12)
InChI Key:
OAXXNFYOOKXKCI-UHFFFAOYSA-N
SMILES:
COc1cc(C(=O)O)c(c2c1OCO2)Br
Properties
Complexity:
259
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
273.948g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
275.054g/mol
Monoisotopic Mass:
273.948g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
65A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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