2-(2-methyl-4-nitrophenoxy)ethan-1-ol

• ChemBase ID: 248684
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: [N+](=O)(c1cc(c(cc1)OCCO)C)[O-]
• Canonical SMILES: OCCOc1ccc(cc1C)[N+](=O)[O-]
• InChI: InChI=1S/C9H11NO4/c1-7-6-8(10(12)13)2-3-9(7)14-5-4-11/h2-3,6,11H,4-5H2,1H3
• InChIKey: XPNUVSNIQQYQFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-4-nitrophenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(2-methyl-4-nitrophenoxy)ethanol
• Synonyms: 2-(2-methyl-4-nitrophenoxy)ethan-1-ol

Database IDs

• MDL Number: MFCD21097227
• PubChem SID: 164304594
• PubChem CID: 66568522

CALCULATED PROPERTIES

• Acid pKa: 15.102155
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5788782
• LogD (pH = 7.4): 1.5788782
• Log P: 1.5788782
• Molar Refractivity: 51.1794 cm^3
• Polarizability: 19.001188 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 1.73

Product Information

• Purity: 95%