4NA.gifJMOL 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

ChemSpider Permalink:

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


[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