aniline; sulfuric acid

• ChemBase ID: 92389
• Molecular Formular: C6H9NO4S
• Molecular Mass: 191.20496
• Monoisotopic Mass: 191.02522877
• SMILES: Nc1ccccc1.S(=O)(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.Nc1ccccc1
• InChI: InChI=1S/C6H7N.H2O4S/c7-6-4-2-1-3-5-6;1-5(2,3)4/h1-5H,7H2;(H2,1,2,3,4)
• InChIKey: NTOLGSSKLPLTDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: aniline; sulfuric acid
• IUPAC Traditional name: aniline; sulfuric acid
• Synonyms: Aniline sulphate

Database IDs

• CAS Number: 542-16-5
• MDL Number: MFCD00013110
• PubChem SID: 162079087
• PubChem CID: 3015090

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0882844
• LogD (pH = 7.4): 1.143567
• Log P: 1.1443199
• Molar Refractivity: 30.7584 cm^3
• Polarizability: 11.497764 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic