Diethyl 3-bromophthalate
TL;DR: Diethyl 3-bromophthalate (CAS 127413-58-5) is a chemical compound with molecular formula C12H13BrO4 and molecular weight 299.99973 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
diethyl 3-bromobenzene-1,2-dicarboxylate
Also Known As: Diethyl 3-bromophthalate, Diethyl3-bromophthalate, Diethyl 3-bromobenzene-1,2-dicarboxylate, 3-Bromophthalic acid diethyl ester, 1,2-Benzenedicarboxylic acid, 3-bromo-, 1,2-diethyl ester
Application Areas
Top 5 of 5 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C12H13BrO4 |
| Molecular Weight | 299.99973 g/mol |
| XLogP | 3.2 |
| Topological Polar Surface Area (TPSA) | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 299.99973 Da |
| Heavy Atoms | 17 |
| Complexity | 280.0 |
| SMILES | CCOC(=O)C1=C(C(=CC=C1)Br)C(=O)OCC |
| InChIKey | MNNWYBSNAIKTLH-UHFFFAOYSA-N |
Chemical Property Profile of Diethyl 3-bromophthalate
Property Insights of Diethyl 3-bromophthalate
The XLogP value of 3.2 indicates that Diethyl 3-bromophthalate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 52.6 Ų, Diethyl 3-bromophthalate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Diethyl 3-bromophthalate 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
What is the CAS number of Diethyl 3-bromophthalate?
The CAS number of Diethyl 3-bromophthalate is 127413-58-5.
What is the molecular formula of Diethyl 3-bromophthalate?
The molecular formula of Diethyl 3-bromophthalate is C12H13BrO4.
What is the molecular weight of Diethyl 3-bromophthalate?
The molecular weight of Diethyl 3-bromophthalate is 299.99973 g/mol.
Where can I buy Diethyl 3-bromophthalate?
You can request a quote for Diethyl 3-bromophthalate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Diethyl 3-bromophthalate?
Yes, CoreyChem provides custom synthesis services for Diethyl 3-bromophthalate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.