MA0012

[|JMOL view]

Name: **4-nitroaniline** Common Names: 4-NA IUPAC Name: 4-nitroaniline

CAS RN: 100-01-6 SMILES: O=N(=O)c1ccc(N)cc1 InChI: InChI=1/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2 InChIKey: TYMLOMAKGOJONV-UHFFFAOYAW

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Molecular Formula: C6H6N2O2 Molecular Weight (average): 138.124 Molecular Weight (monisotopic): 138.0429 Melting point: 146°C LogP (ACD v5.0 logD calculated): 1.39 +/- 0.24 pKa (ACD v5.0 pKa calculated): Proton affinity [1]: Sodium affinity [2]: Vapor pressure (ACD calculated): 0.00014 mmHg at 25°C

//Spectral Information:// [|IR spectrum] ATR 1 cm-1 resolution [|UV spectrum in MeOH] 1 nm resolution in methanol [|UV spectrum in CH3CN] 1 nm resolution in acetonitrile [|UV spectrum] 1 nm resolution in acetonitrile [|UV spectrum in THF] 1 nm resolution in tetrahydrofuran [|SS-UV spectrum]1 nm resolution solid state diffuse reflectance measurement [|355nm MALDI-TOF spectrum] Negative ion spectrum from Bruker Ultraflex TOF/TOF [|355nm MALDI Spectrum] 355nm Negative ion spectrum acquired on a Bruker Autoflex III [|355nm MALDI Spectrum] 355nm Positive ion spectrum acquired on a Bruker Autoflex III [|4-nitroaniline optical images.pdf] deposited on Edmund Scientific resolution target with 100 lines/mm

//Sample Info:// Aldrich PN: 185310 lot #: 03518EH

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//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