MA0006

[|JMOL 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

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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