2-methyl-2-nitropropane-1,3-diol

• ChemBase ID: 296027
• Molecular Formular: C4H9NO4
• Molecular Mass: 135.11856
• Monoisotopic Mass: 135.05315777
• SMILES: CC(CO)(CO)[N+](=O)[O-]
• Canonical SMILES: OCC([N+](=O)[O-])(CO)C
• InChI: InChI=1S/C4H9NO4/c1-4(2-6,3-7)5(8)9/h6-7H,2-3H2,1H3
• InChIKey: LOTYADDQWWVBDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-nitropropane-1,3-diol
• IUPAC Traditional name: 2-methyl-2-nitropropane-1,3-diol
• Synonyms: 2-Methyl-2-nitro-1,3-propanediol; 2-甲基-2-硝基-1,3-丙烷二醇

Database IDs

• CAS Number: 77-49-6
• EC Number: 201-031-4
• MDL Number: MFCD00024812
• PubChem SID: 180681558
• PubChem CID: 6480

CALCULATED PROPERTIES

• Acid pKa: 13.587563
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0110257
• LogD (pH = 7.4): -1.0110259
• Log P: -1.0110257
• Molar Refractivity: 28.4764 cm^3
• Polarizability: 11.45928 Å^3
• Polar Surface Area: 83.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-151°C

Safety Information

• RTECS: TY8925000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%