5methylSA.gifJMOL view

Compound Name: 5-methylsalicylic acid
Common Names:
IUPAC Name: 5-methyl-2-hydroxy-benzoic acid

CAS RN: 89-56-5
SMILES: OC(=O)c1cc(C)ccc1O
InChI=1/C8H8O3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
InChIKey: DLGBEGBHXSAQOC-UHFFFAOYAZ

ChemSpider Permalink:
http://www.chemspider.com/Chemical-Structure.6707.html

Molecular Formula: C8H8O3
Molecular Weight (average): 152.1473
Molecular Weight (monisotopic): 152.04734
Melting point: 150-154C
LogP (ACD v5.0 logD calculated): 2.52 +/-0.35
pKa (ACD v5.0 pKa calculated): 3.30 +/- 0.10 (COOH),13.99 +/- 0.18(2-0H)
Proton Affinity:
Vapor pressure (ChemSpider predicted): 5.2E-04 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: 14616-1 (lot #: 01722JY)

Purification Information:

Notes:

References: