butoxyphosphonic acid; dibutoxyphosphinic acid

• ChemBase ID: 303093
• Molecular Formular: C12H30O8P2
• Molecular Mass: 364.309322
• Monoisotopic Mass: 364.14159118
• SMILES: CCCCOP(=O)(O)O.CCCCOP(=O)(O)OCCCC
• Canonical SMILES: CCCCOP(=O)(O)O.CCCCOP(=O)(OCCCC)O
• InChI: InChI=1S/C8H19O4P.C4H11O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2;1-2-3-4-8-9(5,6)7/h3-8H2,1-2H3,(H,9,10);2-4H2,1H3,(H2,5,6,7)
• InChIKey: ORMYKVYVDRWAKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butoxyphosphonic acid; dibutoxyphosphinic acid
• IUPAC Traditional name: butoxyphosphonic acid di-N-butyl phosphate
• Synonyms: n-Butyl phosphate, mixture of mono-n-butyl and di-n-butyl; 正丁基磷酸酯, 单丁酯和二丁酯混合物

Database IDs

• CAS Number: 52933-01-4
• MDL Number: MFCD00013947

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.034722295
• LogD (pH = 7.4): 0.0075742826
• Log P: 2.3836157
• Molar Refractivity: 51.3637 cm^3
• Polarizability: 20.657604 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true
• Acid pKa: 1.94101
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Physical Property

• Apperance: Liquid
• Melting Point: -60°C
• Boiling Point: >124°C dec.
• Flash Point: 110°C(230°F)
• Density: 1.123
• Refractive Index: 1.4290

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN1718
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-23-26-36/37/39-45-60
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Hazard statements: H314
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A