dithranol.gifJMOL 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

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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


[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