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16534-12-6 | Benzoic acid, 4-bromo-3,5-dihydroxy-
CAS No: 16534-12-6 Catalog No: AG001W3W MDL No:MFCD00002513
Product Description
Catalog Number:
AG001W3W
Chemical Name:
Benzoic acid, 4-bromo-3,5-dihydroxy-
CAS Number:
16534-12-6
Molecular Formula:
C7H5BrO4
Molecular Weight:
233.0162
MDL Number:
MFCD00002513
IUPAC Name:
4-bromo-3,5-dihydroxybenzoic acid
InChI:
InChI=1S/C7H5BrO4/c8-6-4(9)1-3(7(11)12)2-5(6)10/h1-2,9-10H,(H,11,12)
InChI Key:
NUTRHYYFCDEALP-UHFFFAOYSA-N
SMILES:
OC(=O)c1cc(O)c(c(c1)O)Br
EC Number:
240-606-4
NSC Number:
151972
Properties
Complexity:
172
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
231.937g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
233.017g/mol
Monoisotopic Mass:
231.937g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
77.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
Literature
| Title | Journal |
|---|---|
| A competitive molecular recognition study: syntheses and analysis of supramolecular assemblies of 3,5-dihydroxybenzoic acid and its bromo derivative with some N-donor compounds. | Chemistry (Weinheim an der Bergstrasse, Germany) 20060208 |
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