2-nitro-2-phenylpropane-1,3-diol

• ChemBase ID: 38382
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: C(c1ccccc1)([N+](=O)[O-])(CO)CO
• Canonical SMILES: OCC(c1ccccc1)([N+](=O)[O-])CO
• InChI: InChI=1S/C9H11NO4/c11-6-9(7-12,10(13)14)8-4-2-1-3-5-8/h1-5,11-12H,6-7H2
• InChIKey: AJRYCRIQZBMNEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-2-phenylpropane-1,3-diol
• IUPAC Traditional name: 2-nitro-2-phenylpropane-1,3-diol
• Synonyms: 2-Nitro-2-phenylpropane-1,3-diol

Database IDs

• CAS Number: 5428-02-4
• MDL Number: MFCD00218497
• PubChem SID: 161001689
• PubChem CID: 224393

CALCULATED PROPERTIES

• Acid pKa: 13.770629
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3473395
• LogD (pH = 7.4): 0.34733933
• Log P: 0.3473395
• Molar Refractivity: 49.3446 cm^3
• Polarizability: 19.056982 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-102°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 99%