4-(4-aminophenyl)aniline; sulfuric acid

• ChemBase ID: 121372
• Molecular Formular: C12H14N2O4S
• Molecular Mass: 282.31556
• Monoisotopic Mass: 282.06742794
• SMILES: S(=O)(=O)(O)O.c1(c2ccc(N)cc2)ccc(N)cc1
• Canonical SMILES: OS(=O)(=O)O.Nc1ccc(cc1)c1ccc(cc1)N
• InChI: InChI=1S/C12H12N2.H2O4S/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;1-5(2,3)4/h1-8H,13-14H2;(H2,1,2,3,4)
• InChIKey: ZOXJIQNURSAHRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-aminophenyl)aniline; sulfuric acid
• IUPAC Traditional name: benzidine; sulfuric acid
• Synonyms: benzidine sulfate

Database IDs

• PubChem SID: 162215725
• PubChem CID: 88797

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8946791
• LogD (pH = 7.4): 1.9617064
• Log P: 1.9626193
• Molar Refractivity: 60.595 cm^3
• Polarizability: 23.672102 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2SO4