aniline; phosphoric acid

• ChemBase ID: 107725
• Molecular Formular: C6H10NO4P
• Molecular Mass: 191.121661
• Monoisotopic Mass: 191.03474444
• SMILES: OP(=O)(O)O.Nc1ccccc1
• Canonical SMILES: OP(=O)(O)O.Nc1ccccc1
• InChI: InChI=1S/C6H7N.H3O4P/c7-6-4-2-1-3-5-6;1-5(2,3)4/h1-5H,7H2;(H3,1,2,3,4)
• InChIKey: JAZCSWFKVAHBLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: aniline; phosphoric acid
• IUPAC Traditional name: aniline; phosphoric acid
• Synonyms: ANILINE PHOSPHATE

Database IDs

• CAS Number: 29703-55-7
• PubChem SID: 162093763
• PubChem CID: 169973

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: 30.758398 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

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