7-Nitroisobenzofuran-1(3H)-one
TL;DR: 7-Nitroisobenzofuran-1(3H)-one (CAS 42760-46-3) is a chemical compound with molecular formula C8H5NO4 and molecular weight 179.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
7-nitro-3H-2-benzofuran-1-one
Also Known As: 7-nitrophthalide, 7-nitro-3H-2-benzofuran-1-one, 7-Nitrophthalid, 7-Nitro-1(3H)-isobenzofuranone, 7-NITROISOBENZOFURAN-1(3H)-ONE
| Molecular Formula | C8H5NO4 |
|---|---|
| Molecular Weight | 179.02 g/mol |
| LogP | 1.2652 |
| Topological Polar Surface Area | 69.44 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 179.02185 |
| Heavy Atoms | 13 |
| Complexity | 399.13055 |
Chemical Identifiers
| CAS Number | 42760-46-3 |
|---|---|
| SMILES | C1C2=C(C(=CC=C2)[N+](=O)[O-])C(=O)O1 |
Product Overview
7-Nitroisobenzofuran-1(3H)-one (CAS 42760-46-3), with molecular formula C8H5NO4 and molecular weight 179.02 g/mol. IUPAC: 7-nitro-3H-2-benzofuran-1-one.
Chemical Property Profile of 7-Nitroisobenzofuran-1(3H)-one
Property Insights of 7-Nitroisobenzofuran-1(3H)-one
The XLogP value of 1.2652 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 7-Nitroisobenzofuran-1(3H)-one. The TPSA of 69.44 Ų falls within the moderate polarity range, balancing permeability and solubility for 7-Nitroisobenzofuran-1(3H)-one. Following Lipinski's Rule of Five, 7-Nitroisobenzofuran-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
Frequently Asked Questions
What is the CAS number of 7-Nitroisobenzofuran-1(3H)-one?
The CAS number of 7-Nitroisobenzofuran-1(3H)-one is 42760-46-3.
What is the molecular formula of 7-Nitroisobenzofuran-1(3H)-one?
The molecular formula of 7-Nitroisobenzofuran-1(3H)-one is C8H5NO4.
What is the molecular weight of 7-Nitroisobenzofuran-1(3H)-one?
The molecular weight of 7-Nitroisobenzofuran-1(3H)-one is 179.02 g/mol.
Where can I buy 7-Nitroisobenzofuran-1(3H)-one?
You can request a quote for 7-Nitroisobenzofuran-1(3H)-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 7-Nitroisobenzofuran-1(3H)-one?
Yes, KEHONG BIO provides custom synthesis services for 7-Nitroisobenzofuran-1(3H)-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.