MA0003

[|JMOL view]

Name: **Dithranol** IUPAC Name: 1,8-dihydroxyanthracen-9(10H)-one Common Names: dithranol

CAS RN: 1143-38-0 SMILES: Oc2cccc1Cc3cccc(O)c3C(=O)c12 InChI=1/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-6,15-16H,7H2) InChIKey: YUTJCNNFTOIOGT-UHFFFAOYAA

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Molecular Formula: C14H10O3 Molecular Weight (average): 226.2274 Molecular Weight (monisotopic): 226.06299 Melting point (C): 184-186°C LogP (ACD v5.0 logD calculated): 4.16 +/-0.32 pKa (ACD v5.0 pKa calculated): 7.16 +/-0.20 Proton affinity [1]: 211.5 +/- 0.77 kcal/mol (884.9 +/- 3.2 kJ/mol) Sodium affinity [2]: 150.5 +/- 0.5 kJ/mol Vapor pressure (ACD calculated): 5.23E-09 mmHg at 25°C

//Spectral Information// [|IR spectrum] ATR 1cm-1 resolution [|UV spectrum] 1 nm resolution in THF [|UV spectrum] 1 nm resolution in acetonitrile [|SS-UV spectrum] 1 nm resolution solid state diffuse reflectance measurement [|355nm MALDI spectrum] 355nm Positive ion spectrum acquired on a Bruker Ultraflex TOF-TOF [|355nm MALDI spectrum] 355nm Negative ion spectrum acquired on a Bruker Ultraflex TOF-TOF

//Sample Info:// Aldrich PN: 25920-9 lot #: 07406EU

//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