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

• ChemBase ID: 40415
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: c1ccc2c(c1)C(OC2=O)C(C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)C(C1OC(=O)c2c1cccc2)C
• InChI: InChI=1S/C10H9NO4/c1-6(11(13)14)9-7-4-2-3-5-8(7)10(12)15-9/h2-6,9H,1H3
• InChIKey: FCWYFQGGRBDNRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 79017-08-6
• MDL Number: MFCD03001201
• PubChem SID: 162045178
• PubChem CID: 2763479

CALCULATED PROPERTIES

• Acid pKa: 6.481441
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8092121
• LogD (pH = 7.4): 0.8861182
• Log P: 1.8523018
• Molar Refractivity: 51.3455 cm^3
• Polarizability: 19.676487 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 102 °C; 99-102°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%