3-(nitromethyl)-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 40392
• Molecular Formular: C9H7NO4
• Molecular Mass: 193.15618
• Monoisotopic Mass: 193.03750771
• SMILES: c1ccc2c(c1)C(OC2=O)C[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)CC1OC(=O)c2c1cccc2
• InChI: InChI=1S/C9H7NO4/c11-9-7-4-2-1-3-6(7)8(14-9)5-10(12)13/h1-4,8H,5H2
• InChIKey: UMCCJTPPLWDHLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(nitromethyl)-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 3-(nitromethyl)-3H-2-benzofuran-1-one
• Synonyms: 3-(Nitromethyl)-2-benzofuran-1(3H)-one

Database IDs

• CAS Number: 3598-68-3
• MDL Number: MFCD00140496
• PubChem SID: 162045155
• PubChem CID: 251502

CALCULATED PROPERTIES

• Acid pKa: 6.1859226
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3544464
• LogD (pH = 7.4): 0.20398545
• Log P: 1.4357269
• Molar Refractivity: 46.9267 cm^3
• Polarizability: 17.854362 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 129 °C; 126-129°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%