bis(cyclohexanamine); methoxyphosphonic acid

• ChemBase ID: 107919
• Molecular Formular: C13H31N2O4P
• Molecular Mass: 310.370001
• Monoisotopic Mass: 310.20214411
• SMILES: COP(=O)(O)O.NC1CCCCC1.NC1CCCCC1
• Canonical SMILES: NC1CCCCC1.NC1CCCCC1.COP(=O)(O)O
• InChI: InChI=1S/2C6H13N.CH5O4P/c2*7-6-4-2-1-3-5-6;1-5-6(2,3)4/h2*6H,1-5,7H2;1H3,(H2,2,3,4)
• InChIKey: PAYJRUYHUYAPBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(cyclohexanamine); methoxyphosphonic acid
• IUPAC Traditional name: bis(cyclohexylamine) methyl phosphate
• Synonyms: Phosphoric acid methyl ester; mono-Methyl phosphate bis(cyclohexylammonium) salt; DIMETHYL PHOSPHATE (MONO OR DI) PRACTICAL GRADE; 磷酸甲酯; 磷酸单甲酯 双环己铵盐

Database IDs

• CAS Number: 7023-27-0
• MDL Number: MFCD00070071
• PubChem SID: 162093554; 24896604
• PubChem CID: 16219609

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.8541405
• LogD (pH = 7.4): -1.5693852
• Log P: 1.1738117
• Molar Refractivity: 30.933 cm^3
• Polarizability: 12.598926 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Flammable (F)
• German water hazard class: 1
• Risk Statements: R:10
• Safety Statements: 22-24/25; S:9-16-29
• Storage Temperature: 2-8°C

Product Information

• Grade: PRACTICAL
• Empirical Formula (Hill Notation): CH5O4P · 2C6H13N