3-(Nitromethyl)-2-benzofuran-1(3H)-one
TL;DR: 3-(Nitromethyl)-2-benzofuran-1(3H)-one (CAS 1076198-67-8) is a chemical compound with molecular formula C9H7NO4 and molecular weight 193.0375 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-(nitromethyl)-3H-2-benzofuran-1-one
Also Known As: 3-NITROMETHYLPHTHALIDE, 3-(Nitromethyl)-2-benzofuran-1(3H)-one, 3-(Nitromethyl)phthalide, nitromethylbenzofuranone, 3-(nitromethyl)isobenzofuran-1(3H)-one
Application Areas
Top 5 of 2 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C9H7NO4 |
| Molecular Weight | 193.0375 g/mol |
| XLogP | 0.8 |
| Topological Polar Surface Area (TPSA) | 72.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 193.0375 Da |
| Heavy Atoms | 14 |
| Complexity | 260.0 |
| SMILES | C1=CC=C2C(=C1)C(OC2=O)C[N+](=O)[O-] |
| InChIKey | UMCCJTPPLWDHLK-UHFFFAOYSA-N |
Chemical Property Profile of 3-(Nitromethyl)-2-benzofuran-1(3H)-one
Property Insights of 3-(Nitromethyl)-2-benzofuran-1(3H)-one
The XLogP value of 0.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(Nitromethyl)-2-benzofuran-1(3H)-one. The TPSA of 72.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(Nitromethyl)-2-benzofuran-1(3H)-one. Following Lipinski's Rule of Five, 3-(Nitromethyl)-2-benzofuran-1(3H)-one has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 3-(Nitromethyl)-2-benzofuran-1(3H)-one?
The CAS number of 3-(Nitromethyl)-2-benzofuran-1(3H)-one is 1076198-67-8.
What is the molecular formula of 3-(Nitromethyl)-2-benzofuran-1(3H)-one?
The molecular formula of 3-(Nitromethyl)-2-benzofuran-1(3H)-one is C9H7NO4.
What is the molecular weight of 3-(Nitromethyl)-2-benzofuran-1(3H)-one?
The molecular weight of 3-(Nitromethyl)-2-benzofuran-1(3H)-one is 193.0375 g/mol.
Where can I buy 3-(Nitromethyl)-2-benzofuran-1(3H)-one?
You can request a quote for 3-(Nitromethyl)-2-benzofuran-1(3H)-one directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3-(Nitromethyl)-2-benzofuran-1(3H)-one?
Yes, CoreyChem provides custom synthesis services for 3-(Nitromethyl)-2-benzofuran-1(3H)-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.