THAP.gifJMOL view

Compound Name: 2,4,6-trihydroxyacetophenone
Common Name: THAP
IUPAC Name: 1-(2,4,6-trihydroxyphenyl)ethanone

CAS RN: 480-66-0
SMILES: O=C(C)c1c(O)cc(O)cc1O
InChI=1/C8H8O4/c1-4(9)8-6(11)2-5(10)3-7(8)12/h2-3,10-12H,1H3
InChIKey: XLEYFDVVXLMULC-UHFFFAOYAA

ChemSpider Permalink:
http://www.chemspider.com/Chemical-Structure.61386.html

Molecular Formula: C8H8O4
Molecular Weight (average): 168.14672
Molecular Weight (monisotopic): 168.042259 Da
Melting point: 219-221°C
LogP (ACD v5.0 logD calculated): 2.07 +/-0.38
pKa (ACD v5.0 pKa calculated): (4-OH) 7.76 +/-0.23
Proton affinity [1]: 213.3 +/- 0.65 kcal/mol (892.4 +/- 2.7 kJ/mol)
Sodium affinity [2]: 154 +/- 2 kJ/mol
Vapor pressure (ACD calculated): 7.16E-05 mmHg at 25°C

Spectral Information
IR Spectrum ATR 1 cm-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-TOF spectrum Positive ion spectrum from Bruker Ultraflex TOF/TOF
355nm MALDI-TOF spectrum Negative ion spectrum from Bruker Ultraflex TOF/TOF

Sample Info:
Aldrich 98% PN: T6460-2, (Lot #: 04314KN)

Notes

References
[1] Mirza, S.P.; Raju, N.P.; Vairamani, M., Estimation of the Proton Affinity Values of Fifteen MALDI Matrices under Electrospray Ionization Conditions using the Kinetic Method, J. Amer. Soc. Mass Spectrom., 2004, 15, 431-5, DOI: 10.1016/j.jasms.2003.12.001
[2] Zhang, J., Knochenmuss, R., Stevenson, E., Zenobi, R., The gas-phase sodium basicities of common matrix-assisted laser desorption/ionization matrices, International Journal of Mass Spectrometry, 2002, 213, 237–250, DOI: S1387-3806(01)00542-5