邻苯二甲酸单甲酯
TL;DR: 邻苯二甲酸单甲酯 (CAS 4376-18-5) is a chemical compound with molecular formula C9H8O4 and molecular weight 180.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
邻苯二甲酸单甲酯
2-methoxycarbonylbenzoic acid
Also Known As: 2-(Methoxycarbonyl)benzoic acid, MONOMETHYL PHTHALATE, Methyl hydrogen phthalate, mono-Methyl phthalate, Methyl phthalate
| Molecular Formula | C9H8O4 |
|---|---|
| Molecular Weight | 180.04 g/mol |
| LogP | 1.1 |
| Topological Polar Surface Area | 63.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 180.04225 |
| Heavy Atoms | 13 |
| Complexity | 212.0 |
| Melting Point | 82 - 84 °C |
Chemical Identifiers
| CAS Number | 4376-18-5 |
|---|---|
| SMILES | COC(=O)C1=CC=CC=C1C(=O)O |
| InChIKey | FNJSWIPFHMKRAT-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 20 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
邻苯二甲酸单甲酯 (CAS 4376-18-5), with molecular formula C9H8O4 and molecular weight 180.04 g/mol. IUPAC: 2-methoxycarbonylbenzoic acid.
Chemical Property Profile of 邻苯二甲酸单甲酯
Property Insights of 邻苯二甲酸单甲酯
The XLogP value of 1.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 邻苯二甲酸单甲酯. The TPSA of 63.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 邻苯二甲酸单甲酯. Following Lipinski's Rule of Five, 邻苯二甲酸单甲酯 has 1 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 邻苯二甲酸单甲酯?
The CAS number of 邻苯二甲酸单甲酯 is 4376-18-5.
What is the molecular formula of 邻苯二甲酸单甲酯?
The molecular formula of 邻苯二甲酸单甲酯 is C9H8O4.
What is the molecular weight of 邻苯二甲酸单甲酯?
The molecular weight of 邻苯二甲酸单甲酯 is 180.04 g/mol.
Where can I buy 邻苯二甲酸单甲酯?
You can request a quote for 邻苯二甲酸单甲酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 邻苯二甲酸单甲酯?
Yes, KEHONG BIO provides custom synthesis services for 邻苯二甲酸单甲酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.