5BrSA.gifJMOL view

Compound Name: 5-bromosalicylic acid
Common Names:
IUPAC Name: 5-bromo-2-hydroxy-benzoic acid

CAS RN: 89-55-4
SMILES: Oc1ccc(Br)cc1C(=O)O
InChI=1/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)
InChIKey: IEJOONSLOGAXNO-UHFFFAOYAC

ChemSpider Permalink:
http://www.chemspider.com/Chemical-Structure.6706.html

Molecular Formula: C7H5BrO3
Molecular Weight (average): 217.0168
Molecular Weight (monisotopic): 215.94219
Melting point: 159-162C
LogP (ACD v5.0 logD calculated): 3.11 +/-0.35
pKa (ACD v5.0 pKa calculated): 2.61 +/- 0.10 (COOH),13.12 +/- 0.18(2-0H)
Proton Affinity:
Vapor pressure (ChemSpider predicted): 3.93E-05 mmHg at 25°C

Spectral Information:
IR spectrum ATR 1cm-1 resolution
UV spectrum 1 nm resolution in methanol
UV spectrum 1 nm resolution in acetonitrile
SS-UV spectrum 1 nm resolution solid state diffuse reflectance measurement
355nm MALDI Spectrum 355nm Negative ion spectrum acquired on a Bruker Autoflex III
355nm MALDI Spectrum 355nm Positive ion spectrum acquired on a Bruker Autoflex III


Sample Info:
Aldrich 98% PN: 14288-3 (lot #: 01630LF)

Purification Information:

Notes:

References: