haba.gifJMOL view

Compound Name: 2-(4-hydroxyphenylazo)-benzoic acid
Common Name: HABA
IUPAC Name: 2-[(Z)-(4-hydroxyphenyl)diazenyl]benzoic acid

CAS RN: 1634-82-8
SMILES: Oc2ccc(\N=N/c1ccccc1C(O)=O)cc2
InChI=1/C13H10N2O3/c16-10-7-5-9(6-8-10)14-15-12-4-2-1-3-11(12)13(17)18/h1-8,16H,(H,17,18)/b15-14-

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Molecular Formula: C13H10N2O3
Molecular Weight (average): 242.2301
Molecular Weight (monisotopic): 242.06914 Da
Melting point:
LogP (ACD v5.0 logD calculated): 3.72 +/-0.36
pKa (ACD v5.0 pKa calculated): 3.57 +/-0.36
Proton Affinity [1]: 226.9 +/- 0.26 kcal/mol
Vapor pressure (ACD calculated): 1.41E-10 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 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: 14803-2 lot #: 01219CQ

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