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1503-53-3 | Benzoic acid, 2-(acetyloxy)-5-bromo-
CAS No: 1503-53-3 Catalog No: AG001MHN MDL No:MFCD00464942
Product Description
Catalog Number:
AG001MHN
Chemical Name:
Benzoic acid, 2-(acetyloxy)-5-bromo-
CAS Number:
1503-53-3
Molecular Formula:
C9H7BrO4
Molecular Weight:
259.0535
MDL Number:
MFCD00464942
IUPAC Name:
2-acetyloxy-5-bromobenzoic acid
InChI:
InChI=1S/C9H7BrO4/c1-5(11)14-8-3-2-6(10)4-7(8)9(12)13/h2-4H,1H3,(H,12,13)
InChI Key:
VRJBEVQGJOSGOX-UHFFFAOYSA-N
SMILES:
CC(=O)Oc1ccc(cc1C(=O)O)Br
NSC Number:
2400
Properties
Complexity:
241
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
257.953g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
259.055g/mol
Monoisotopic Mass:
257.953g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
Literature
| Title | Journal |
|---|---|
| Inactivation of ovine cyclooxygenase-1 by bromoaspirin and aspirin: a quantum chemistry description. | The journal of physical chemistry. B 20120315 |
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