(tridecyloxy)phosphonic acid

• ChemBase ID: 156529
• Molecular Formular: C13H29O4P
• Molecular Mass: 280.340721
• Monoisotopic Mass: 280.18034604
• SMILES: CCCCCCCCCCCCCOP(=O)(O)O
• Canonical SMILES: CCCCCCCCCCCCCOP(=O)(O)O
• InChI: InChI=1S/C13H29O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-18(14,15)16/h2-13H2,1H3,(H2,14,15,16)
• InChIKey: GAJQCIFYLSXSEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (tridecyloxy)phosphonic acid
• IUPAC Traditional name: tridecyloxyphosphonic acid
• Synonyms: Phosphoric acid tridecyl ester; Tridecyl phosphate; 磷酸十三烷基酯; 二氢磷酸十三烷基酯

Database IDs

• CAS Number: 5116-94-9
• EC Number: 225-850-1
• MDL Number: MFCD16661270
• Beilstein Number: 1956991
• PubChem SID: 162250666; 24889504
• PubChem CID: 82161

CALCULATED PROPERTIES

• Acid pKa: 1.8086363
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3072371
• LogD (pH = 7.4): 1.6413789
• Log P: 4.6828737
• Molar Refractivity: 74.4168 cm^3
• Polarizability: 29.557993 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 185 °C; 365 °F
• Density: 0.977 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.456

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• RID/ADR: UN 3265 8/PG 3

Product Information

• Grade: technical
• Linear Formula: CH3(CH2)12OPO3H2