(5-nitro-1-benzofuran-2-yl)methanol

• ChemBase ID: 43137
• Molecular Formular: C9H7NO4
• Molecular Mass: 193.15618
• Monoisotopic Mass: 193.03750771
• SMILES: c1c(ccc2c1cc(o2)CO)[N+](=O)[O-]
• Canonical SMILES: OCc1cc2c(o1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C9H7NO4/c11-5-8-4-6-3-7(10(12)13)1-2-9(6)14-8/h1-4,11H,5H2
• InChIKey: SAIWPSXAGFHMTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-nitro-1-benzofuran-2-yl)methanol
• IUPAC Traditional name: (5-nitro-1-benzofuran-2-yl)methanol
• Synonyms: (5-Nitro-1-benzofuran-2-yl)methanol

Database IDs

• CAS Number: 90322-48-8
• MDL Number: MFCD10758066
• PubChem SID: 162047900
• PubChem CID: 25918965

CALCULATED PROPERTIES

• Acid pKa: 13.606905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2250048
• LogD (pH = 7.4): 1.2250044
• Log P: 1.2250048
• Molar Refractivity: 48.9172 cm^3
• Polarizability: 19.051031 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119 °C; 117-119°C
• Hydrophobicity(logP): 1.407

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%