(4-nitrophenoxy)phosphonic acid bis(cyclohexanamine) hydrate

• ChemBase ID: 138921
• Molecular Formular: C18H34N3O7P
• Molecular Mass: 435.452221
• Monoisotopic Mass: 435.21343707
• SMILES: c1cc(ccc1[N+](=O)[O-])OP(=O)(O)O.C1CCC(CC1)N.C1CCC(CC1)N.O
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)OP(=O)(O)O.NC1CCCCC1.NC1CCCCC1.O
• InChI: InChI=1S/C6H6NO6P.2C6H13N.H2O/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12;2*7-6-4-2-1-3-5-6;/h1-4H,(H2,10,11,12);2*6H,1-5,7H2;1H2
• InChIKey: SSNMRLIZRLMEMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-nitrophenoxy)phosphonic acid bis(cyclohexanamine) hydrate
• IUPAC Traditional name: bis(cyclohexylamine) nitrophenylphosphic acid hydrate
• Synonyms: 4-Nitrophenyl phosphate, bis(cyclohexylammonium) salt hydrate; 4-硝基磷酸苯酯二环己基铵盐 水合物

Database IDs

• CAS Number: 698999-89-2
• EC Number: 238-582-5
• MDL Number: MFCD00066287
• PubChem SID: 162233172
• PubChem CID: 71310192

CALCULATED PROPERTIES

• Acid pKa: 1.777862
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4257605
• LogD (pH = 7.4): -2.1587105
• Log P: 0.9557995
• Molar Refractivity: 46.2365 cm^3
• Polarizability: 17.407852 Å^3
• Polar Surface Area: 112.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199-200 °C(lit.)

Safety Information

• German water hazard class: 3
• Safety Statements: 22-24/25

Product Information

• Purity: 97%
• Linear Formula: O2NC6H4OP(O)(ONH3C6H11)2

DETAILS

Sigma Aldrich - 857580

Packaging
1 g in glass bottle