N-phenylaniline; sulfuric acid

• ChemBase ID: 107727
• Molecular Formular: C12H13NO4S
• Molecular Mass: 267.30092
• Monoisotopic Mass: 267.0565289
• SMILES: OS(=O)(=O)O.N(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)Nc1ccccc1.OS(=O)(=O)O
• InChI: InChI=1S/C12H11N.H2O4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5(2,3)4/h1-10,13H;(H2,1,2,3,4)
• InChIKey: IPZMDJYHJNHGML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenylaniline; sulfuric acid
• IUPAC Traditional name: diphenylamine; sulfuric acid
• Synonyms: DIPHENYLAMINE SULFATE

Database IDs

• CAS Number: 587-84-8
• PubChem SID: 162093970
• PubChem CID: 11486

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4131632
• LogD (pH = 7.4): 3.4131715
• Log P: 3.4131715
• Molar Refractivity: 54.5442 cm^3
• Polarizability: 21.139719 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05204755

MP Biomedicals Rare Chemical collection