Isophthalic anhydride
TL;DR: Isophthalic anhydride (CAS 4891-67-2) is a chemical compound with molecular formula C8H4O3 and molecular weight 148.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-oxabicyclo[3.3.1]nona-1(9),5,7-triene-2,4-dione
Also Known As: isophthalic anhydride, 3-Acetoxy-2-butanone, 3-oxabicyclo[3.3.1]nona-1(9),5,7-triene-2,4-dione, 3-Oxabicyclo(3.3.1)nona-1(9),5,7-triene-2,4-dione, RefChem:201299
| Molecular Formula | C8H4O3 |
|---|---|
| Molecular Weight | 148.02 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 148.01604 |
| Heavy Atoms | 11 |
| Complexity | 189.0 |
Chemical Identifiers
| CAS Number | 4891-67-2 |
|---|---|
| SMILES | C1=CC2=CC(=C1)C(=O)OC2=O |
| InChIKey | LNYYKKTXWBNIOO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 15 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Isophthalic anhydride (CAS 4891-67-2), with molecular formula C8H4O3 and molecular weight 148.02 g/mol. IUPAC: 3-oxabicyclo[3.3.1]nona-1(9),5,7-triene-2,4-dione.
Chemical Property Profile of Isophthalic anhydride
Property Insights of Isophthalic anhydride
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isophthalic anhydride. With a topological polar surface area (TPSA) of 43.4 Ų, Isophthalic anhydride exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isophthalic anhydride has 0 hydrogen bond donor(s) and 3 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 Isophthalic anhydride?
The CAS number of Isophthalic anhydride is 4891-67-2.
What is the molecular formula of Isophthalic anhydride?
The molecular formula of Isophthalic anhydride is C8H4O3.
What is the molecular weight of Isophthalic anhydride?
The molecular weight of Isophthalic anhydride is 148.02 g/mol.
Where can I buy Isophthalic anhydride?
You can request a quote for Isophthalic anhydride directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isophthalic anhydride?
Yes, KEHONG BIO provides custom synthesis services for Isophthalic anhydride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.