phosphoric acid; trimethylamine

• ChemBase ID: 158170
• Molecular Formular: C3H12NO4P
• Molecular Mass: 157.105441
• Monoisotopic Mass: 157.0503945
• SMILES: CN(C)C.OP(=O)(O)O
• Canonical SMILES: OP(=O)(O)O.CN(C)C
• InChI: InChI=1S/C3H9N.H3O4P/c1-4(2)3;1-5(2,3)4/h1-3H3;(H3,1,2,3,4)
• InChIKey: JYZMHBGJHAWIME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phosphoric acid; trimethylamine
• IUPAC Traditional name: phosphoric acid; trimethylamine
• Synonyms: Buffer solution 1 M pH 2.5-4.0; Trimethylammonium phosphate solution; 缓冲溶液 1M pH 2.5-4.0; 磷酸三甲铵 溶液

Database IDs

• MDL Number: MFCD00800302
• PubChem SID: 24889634; 162252306
• PubChem CID: 12242005

CALCULATED PROPERTIES

• Acid pKa: 1.7961261
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.3916447
• LogD (pH = 7.4): -3.9718332
• Log P: -1.0201038
• Molar Refractivity: 14.6519 cm^3
• Polarizability: 5.927813 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Absorption Wavelength: λ: 260 nm Amax: 0.03; λ: 280 nm Amax: 0.02
• pH: 2.5-4.0 (25 °C)

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Concentration: ~1 M in H2O
• Impurities: insoluble matter, passes filter test
• Cation Traces: Ca: ≤5 mg/kg; Cd: ≤1 mg/kg; Co: ≤1 mg/kg; Cr: ≤1 mg/kg; Cu: ≤1 mg/kg; Fe: ≤1 mg/kg; K: ≤20 mg/kg; Mg: ≤1 mg/kg; Mn: ≤1 mg/kg; Na: ≤20 mg/kg; Ni: ≤1 mg/kg; Pb: ≤1 mg/kg; Zn: ≤1 mg/kg
• λ: neat
• Product Line: BioUltra