4-Methoxy-2,5,6-trichloroisophthalonitrile
TL;DR: 4-Methoxy-2,5,6-trichloroisophthalonitrile (CAS 57531-87-0) is a chemical compound with molecular formula C9H3Cl3N2O and molecular weight 259.93 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,4,5-trichloro-6-methoxybenzene-1,3-dicarbonitrile
Also Known As: Chlorthalonil, 4-methoxy, 4-Methoxy-2,5,6-trichloroisophthalonitrile, 2,4,5-trichloro-6-methoxybenzene-1,3-dicarbonitrile, 2,4,5-Trichloro-6-methoxyisophthalonitrile, 4-Methoxy-2,5,6-trichloro-1,3-benzenedicarbonitrile
| Molecular Formula | C9H3Cl3N2O |
|---|---|
| Molecular Weight | 259.93 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 56.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 259.9311 |
| Heavy Atoms | 15 |
| Complexity | 331.0 |
Chemical Identifiers
| CAS Number | 57531-87-0 |
|---|---|
| SMILES | COC1=C(C(=C(C(=C1Cl)Cl)C#N)Cl)C#N |
| InChIKey | UXQSHXVXPDJKJU-UHFFFAOYSA-N |
Product Overview
4-Methoxy-2,5,6-trichloroisophthalonitrile (CAS 57531-87-0), with molecular formula C9H3Cl3N2O and molecular weight 259.93 g/mol. IUPAC: 2,4,5-trichloro-6-methoxybenzene-1,3-dicarbonitrile.
Chemical Property Profile of 4-Methoxy-2,5,6-trichloroisophthalonitrile
Property Insights of 4-Methoxy-2,5,6-trichloroisophthalonitrile
The XLogP value of 3.2 indicates that 4-Methoxy-2,5,6-trichloroisophthalonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 56.8 Ų, 4-Methoxy-2,5,6-trichloroisophthalonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Methoxy-2,5,6-trichloroisophthalonitrile has 0 hydrogen bond donor(s) and 3 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 4-Methoxy-2,5,6-trichloroisophthalonitrile?
The CAS number of 4-Methoxy-2,5,6-trichloroisophthalonitrile is 57531-87-0.
What is the molecular formula of 4-Methoxy-2,5,6-trichloroisophthalonitrile?
The molecular formula of 4-Methoxy-2,5,6-trichloroisophthalonitrile is C9H3Cl3N2O.
What is the molecular weight of 4-Methoxy-2,5,6-trichloroisophthalonitrile?
The molecular weight of 4-Methoxy-2,5,6-trichloroisophthalonitrile is 259.93 g/mol.
Where can I buy 4-Methoxy-2,5,6-trichloroisophthalonitrile?
You can request a quote for 4-Methoxy-2,5,6-trichloroisophthalonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Methoxy-2,5,6-trichloroisophthalonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-Methoxy-2,5,6-trichloroisophthalonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.