2-(hydroxymethyl)-2-nitropropane-1,3-diol

• ChemBase ID: 110080
• Molecular Formular: C4H9NO5
• Molecular Mass: 151.11796
• Monoisotopic Mass: 151.04807239
• SMILES: OCC(CO)(CO)[N+](=O)[O-]
• Canonical SMILES: OCC([N+](=O)[O-])(CO)CO
• InChI: InChI=1S/C4H9NO5/c6-1-4(2-7,3-8)5(9)10/h6-8H,1-3H2
• InChIKey: OLQJQHSAWMFDJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-2-nitropropane-1,3-diol
• IUPAC Traditional name: 2-(hydroxymethyl)-2-nitropropane-1,3-diol
• Synonyms: 2-Hydroxymethyl-2-nitro-1,3-propanediol; Tris(hydroxymethyl)nitromethane; 2-(Hydroxymethyl)-2-nitro-1,3-propanediol; TRIS(HYDROXYMETHYL)NITROMETHANE; 2-(hydroxymethyl)-2-nitropropane-1,3-diol; 2-羟甲基-2-硝基-1,3-丙二醇; 三(羟甲基)硝基甲烷

Database IDs

• CAS Number: 126-11-4
• EC Number: 204-769-5
• MDL Number: MFCD00007395
• Beilstein Number: 1768985; 742427
• Merck Index: 149753
• PubChem SID: 24846654; 162095852
• PubChem CID: 31337

CALCULATED PROPERTIES

• Acid pKa: 13.32971
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.0579357
• LogD (pH = 7.4): -2.0579362
• Log P: -2.0579357
• Molar Refractivity: 30.0201 cm^3
• Polarizability: 12.186728 Å^3
• Polar Surface Area: 103.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C; 160 °C (dec.)(lit.); ca 160°C dec.
• Hydrophobicity(logP): -0.856

Safety Information

• RTECS: TY7350000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 22-36/37/38; R:22
• Safety Statements: 26-36; 36; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P264-P270-P301+P310-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (N); 95%; 95+%; 98%
• Grade: purum
• Linear Formula: NO2C(CH2OH)3

DETAILS

MP Biomedicals - 05213670

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 108189

Packaging
100, 500 g in poly bottle
5 g in glass bottle