间苯二甲酸二乙酯
TL;DR: 间苯二甲酸二乙酯 (CAS 636-53-3) is a chemical compound with molecular formula C12H14O4 and molecular weight 222.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
间苯二甲酸二乙酯
diethyl benzene-1,3-dicarboxylate
Also Known As: DIETHYL ISOPHTHALATE, Diethyl m-phthalate, Diethylisophthalate, Diethyl isophthlate, ethyl isophthalate
| Molecular Formula | C12H14O4 |
|---|---|
| Molecular Weight | 222.09 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 222.0892 |
| Heavy Atoms | 16 |
| Complexity | 225.0 |
| Melting Point | 11.5 °C |
| Boiling Point | 302 °C @ 760 MM HG |
| Density | 1.1239 @ 17 °C |
| Solubility | INSOL IN WATER |
| Refractive Index | 1.508 @ 18 °C |
Chemical Identifiers
| CAS Number | 636-53-3 |
|---|---|
| SMILES | CCOC(=O)C1=CC(=CC=C1)C(=O)OCC |
| InChIKey | JLVWYWVLMFVCDI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 14 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
间苯二甲酸二乙酯 (CAS 636-53-3), with molecular formula C12H14O4 and molecular weight 222.09 g/mol. IUPAC: diethyl benzene-1,3-dicarboxylate.
Chemical Property Profile of 间苯二甲酸二乙酯
Property Insights of 间苯二甲酸二乙酯
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 间苯二甲酸二乙酯. With a topological polar surface area (TPSA) of 52.6 Ų, 间苯二甲酸二乙酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 间苯二甲酸二乙酯 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 间苯二甲酸二乙酯?
The CAS number of 间苯二甲酸二乙酯 is 636-53-3.
What is the molecular formula of 间苯二甲酸二乙酯?
The molecular formula of 间苯二甲酸二乙酯 is C12H14O4.
What is the molecular weight of 间苯二甲酸二乙酯?
The molecular weight of 间苯二甲酸二乙酯 is 222.09 g/mol.
Where can I buy 间苯二甲酸二乙酯?
You can request a quote for 间苯二甲酸二乙酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 间苯二甲酸二乙酯?
Yes, KEHONG BIO provides custom synthesis services for 间苯二甲酸二乙酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.