1,3-Benzenedicarbonitrile, 4-hydroxy-2,5,6-trichloro-, isobutyrate
TL;DR: 1,3-Benzenedicarbonitrile, 4-hydroxy-2,5,6-trichloro-, isobutyrate (CAS 67205-37-2) is a chemical compound with molecular formula C12H7Cl3N2O2 and molecular weight 315.96 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2,3,5-trichloro-4,6-dicyanophenyl) 2-methylpropanoate
Also Known As: 4-Hydroxy-2,5,6-trichloroisophthalonitrile, isobutyrate, 1,3-Benzenedicarbonitrile, 4-hydroxy-2,5,6-trichloro-, isobutyrate, 4-Hydroxy-2,5,6-trichloro-1,3-benzenedicarbonitrile, isobutyrate, 2,3,5-trichloro-4,6-dicyanophenyl 2-methylpropanoate, (2,3,5-trichloro-4,6-dicyanophenyl) 2-methylpropanoate
| Molecular Formula | C12H7Cl3N2O2 |
|---|---|
| Molecular Weight | 315.96 g/mol |
| LogP | 3.95156 |
| Topological Polar Surface Area | 73.88 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 315.9573 |
| Heavy Atoms | 19 |
| Complexity | 627.5775 |
Chemical Identifiers
| CAS Number | 67205-37-2 |
|---|---|
| SMILES | CC(C)C(=O)OC1=C(C(=C(C(=C1Cl)Cl)C#N)Cl)C#N |
Product Overview
1,3-Benzenedicarbonitrile, 4-hydroxy-2,5,6-trichloro-, isobutyrate (CAS 67205-37-2), with molecular formula C12H7Cl3N2O2 and molecular weight 315.96 g/mol. IUPAC: (2,3,5-trichloro-4,6-dicyanophenyl) 2-methylpropanoate.
Chemical Property Profile of 1,3-Benzenedicarbonitrile, 4-hydroxy-2,5,6-trichloro-, isobutyrate
Property Insights of 1,3-Benzenedicarbonitrile, 4-hydroxy-2,5,6-trichloro-, isobutyrate
The XLogP value of 3.95156 indicates that 1,3-Benzenedicarbonitrile, 4-hydroxy-2,5,6-trichloro-, isobutyrate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 73.88 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,3-Benzenedicarbonitrile, 4-hydroxy-2,5,6-trichloro-, isobutyrate. Following Lipinski's Rule of Five, 1,3-Benzenedicarbonitrile, 4-hydroxy-2,5,6-trichloro-, isobutyrate 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 1,3-Benzenedicarbonitrile, 4-hydroxy-2,5,6-trichloro-, isobutyrate?
The CAS number of 1,3-Benzenedicarbonitrile, 4-hydroxy-2,5,6-trichloro-, isobutyrate is 67205-37-2.
What is the molecular formula of 1,3-Benzenedicarbonitrile, 4-hydroxy-2,5,6-trichloro-, isobutyrate?
The molecular formula of 1,3-Benzenedicarbonitrile, 4-hydroxy-2,5,6-trichloro-, isobutyrate is C12H7Cl3N2O2.
What is the molecular weight of 1,3-Benzenedicarbonitrile, 4-hydroxy-2,5,6-trichloro-, isobutyrate?
The molecular weight of 1,3-Benzenedicarbonitrile, 4-hydroxy-2,5,6-trichloro-, isobutyrate is 315.96 g/mol.
Where can I buy 1,3-Benzenedicarbonitrile, 4-hydroxy-2,5,6-trichloro-, isobutyrate?
You can request a quote for 1,3-Benzenedicarbonitrile, 4-hydroxy-2,5,6-trichloro-, isobutyrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-Benzenedicarbonitrile, 4-hydroxy-2,5,6-trichloro-, isobutyrate?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Benzenedicarbonitrile, 4-hydroxy-2,5,6-trichloro-, isobutyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.