1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrabromo-, 1-butyl ester
TL;DR: 1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrabromo-, 1-butyl ester (CAS 42597-49-9) is a chemical compound with molecular formula C12H10Br4O4 and molecular weight 533.73 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,3,4,5-tetrabromo-6-butoxycarbonylbenzoic acid
Also Known As: Butyl hydrogen tetrabromophthalate, Monobutyl tetrabromophthalate, 2,3,4,5-tetrabromo-6-butoxycarbonylbenzoic acid, 1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrabromo-, 1-butyl ester, 2,3,4,5-TETRABROMO-6-(BUTOXYCARBONYL)BENZOIC ACID
| Molecular Formula | C12H10Br4O4 |
|---|---|
| Molecular Weight | 533.73 g/mol |
| LogP | 5.3 |
| Topological Polar Surface Area | 63.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 533.73126 |
| Heavy Atoms | 20 |
| Complexity | 365.0 |
Chemical Identifiers
| CAS Number | 42597-49-9 |
|---|---|
| SMILES | CCCCOC(=O)C1=C(C(=C(C(=C1Br)Br)Br)Br)C(=O)O |
| InChIKey | NMYAGQGGKVRMGI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrabromo-, 1-butyl ester (CAS 42597-49-9), with molecular formula C12H10Br4O4 and molecular weight 533.73 g/mol. IUPAC: 2,3,4,5-tetrabromo-6-butoxycarbonylbenzoic acid.
Chemical Property Profile of 1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrabromo-, 1-butyl ester
Property Insights of 1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrabromo-, 1-butyl ester
The XLogP value of 5.3 indicates that 1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrabromo-, 1-butyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 63.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrabromo-, 1-butyl ester. Following Lipinski's Rule of Five, 1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrabromo-, 1-butyl ester has 1 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrabromo-, 1-butyl ester?
The CAS number of 1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrabromo-, 1-butyl ester is 42597-49-9.
What is the molecular formula of 1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrabromo-, 1-butyl ester?
The molecular formula of 1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrabromo-, 1-butyl ester is C12H10Br4O4.
What is the molecular weight of 1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrabromo-, 1-butyl ester?
The molecular weight of 1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrabromo-, 1-butyl ester is 533.73 g/mol.
Where can I buy 1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrabromo-, 1-butyl ester?
You can request a quote for 1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrabromo-, 1-butyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrabromo-, 1-butyl ester?
Yes, KEHONG BIO provides custom synthesis services for 1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrabromo-, 1-butyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.