间苯二甲酸
TL;DR: 间苯二甲酸 (CAS 121-91-5) is a chemical compound with molecular formula C8H6O4 and molecular weight 166.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
间苯二甲酸
benzene-1,3-dicarboxylic acid
Also Known As: ISOPHTHALIC ACID, Benzene-1,3-dicarboxylic acid, m-Phthalic acid, Isophthalate, 1,3-Benzenedicarboxylic acid
| Molecular Formula | C8H6O4 |
|---|---|
| Molecular Weight | 166.03 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 74.6 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 166.02661 |
| Heavy Atoms | 12 |
| Complexity | 179.0 |
| Melting Point | 345.0 °C |
| Boiling Point | Sublimes |
| Density | 1.54 at 25.0 °C |
| Solubility | Soluble in 8000 parts cold water, 460 parts boiling water; freely soluble in alcohol; practically insoluble in petroleum ether |
| Vapor Pressure | 0.00000002 [mmHg] |
Chemical Identifiers
| CAS Number | 121-91-5 |
|---|---|
| SMILES | C1=CC(=CC(=C1)C(=O)O)C(=O)O |
| InChIKey | QQVIHTHCMHWDBS-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
间苯二甲酸 (CAS 121-91-5), with molecular formula C8H6O4 and molecular weight 166.03 g/mol. IUPAC: benzene-1,3-dicarboxylic acid.
Chemical Property Profile of 间苯二甲酸
Property Insights of 间苯二甲酸
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 间苯二甲酸. The TPSA of 74.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 间苯二甲酸. Following Lipinski's Rule of Five, 间苯二甲酸 has 2 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 间苯二甲酸?
The CAS number of 间苯二甲酸 is 121-91-5.
What is the molecular formula of 间苯二甲酸?
The molecular formula of 间苯二甲酸 is C8H6O4.
What is the molecular weight of 间苯二甲酸?
The molecular weight of 间苯二甲酸 is 166.03 g/mol.
Where can I buy 间苯二甲酸?
You can request a quote for 间苯二甲酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 间苯二甲酸?
Yes, KEHONG BIO provides custom synthesis services for 间苯二甲酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.