2-methylaniline; sulfuric acid

• ChemBase ID: 111342
• Molecular Formular: C7H11NO4S
• Molecular Mass: 205.23154
• Monoisotopic Mass: 205.04087884
• SMILES: OS(=O)(=O)O.Cc1ccccc1N
• Canonical SMILES: OS(=O)(=O)O.Cc1ccccc1N
• InChI: InChI=1S/C7H9N.H2O4S/c1-6-4-2-3-5-7(6)8;1-5(2,3)4/h2-5H,8H2,1H3;(H2,1,2,3,4)
• InChIKey: RNWVKJZITPOKMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylaniline; sulfuric acid
• IUPAC Traditional name: sulfuric acid; toluidine
• Synonyms: o-TOLUIDINE SULFATE

Database IDs

• PubChem SID: 162106506
• PubChem CID: 18931939

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.618431
• LogD (pH = 7.4): 1.6572233
• Log P: 1.6577413
• Molar Refractivity: 35.7996 cm^3
• Polarizability: 13.263299 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• Risk Statements: R:25
• Safety Statements: S:28-36/37/39-45-53

DETAILS

MP Biomedicals - 05218717

MP Biomedicals Rare Chemical collection