3-nitro-1-benzofuran-5-ol

• ChemBase ID: 86079
• Molecular Formular: C8H5NO4
• Molecular Mass: 179.1296
• Monoisotopic Mass: 179.02185765
• SMILES: [N+](=O)(c1coc2ccc(cc12)O)[O-]
• Canonical SMILES: Oc1ccc2c(c1)c(co2)[N+](=O)[O-]
• InChI: InChI=1S/C8H5NO4/c10-5-1-2-8-6(3-5)7(4-13-8)9(11)12/h1-4,10H
• InChIKey: ZQPBTBWGCWHIGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-1-benzofuran-5-ol
• IUPAC Traditional name: 3-nitro-1-benzofuran-5-ol
• Synonyms: 3-Nitrobenzo[b]furan-5-ol; 3-Nitro-1-benzofuran-5-ol; 5-Hydroxy-3-nitro-1-benzofuran; 5-Hydroxy-3-nitrobenzo[b]furan 97%; 3-nitrobenzo[b]furan-5-ol; 3-nitro-1-benzofuran-5-ol

Database IDs

• CAS Number: 126318-27-2
• MDL Number: MFCD00114881
• PubChem SID: 162073195
• PubChem CID: 2797494

CALCULATED PROPERTIES

• Acid pKa: 8.297492
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7681009
• LogD (pH = 7.4): 1.7173659
• Log P: 1.7687881
• Molar Refractivity: 44.2047 cm^3
• Polarizability: 17.220856 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-167°C
• Hydrophobicity(logP): 2.255

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 95%; 97%