3-Chlorophthalonitrile
TL;DR: 3-Chlorophthalonitrile (CAS 76241-79-7) is a chemical compound with molecular formula C8H3ClN2 and molecular weight 162.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-chlorobenzene-1,2-dicarbonitrile
Also Known As: 3-chlorophthalonitrile, 3-Chlorobenzene-1,2-dicarbonitrile, chloro-phthalonitrile, EINECS 278-398-2, 1,2-Benzenedicarbonitrile, 3-chloro-
| Molecular Formula | C8H3ClN2 |
|---|---|
| Molecular Weight | 162.00 g/mol |
| LogP | 2.08336 |
| Topological Polar Surface Area | 47.58 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 161.99847 |
| Heavy Atoms | 11 |
| Complexity | 357.3353 |
Chemical Identifiers
| CAS Number | 76241-79-7 |
|---|---|
| SMILES | C1=CC(=C(C(=C1)Cl)C#N)C#N |
Product Overview
3-Chlorophthalonitrile (CAS 76241-79-7), with molecular formula C8H3ClN2 and molecular weight 162.00 g/mol. IUPAC: 3-chlorobenzene-1,2-dicarbonitrile.
Chemical Property Profile of 3-Chlorophthalonitrile
Property Insights of 3-Chlorophthalonitrile
The XLogP value of 2.08336 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Chlorophthalonitrile. With a topological polar surface area (TPSA) of 47.58 Ų, 3-Chlorophthalonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Chlorophthalonitrile has 0 hydrogen bond donor(s) and 2 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 3-Chlorophthalonitrile?
The CAS number of 3-Chlorophthalonitrile is 76241-79-7.
What is the molecular formula of 3-Chlorophthalonitrile?
The molecular formula of 3-Chlorophthalonitrile is C8H3ClN2.
What is the molecular weight of 3-Chlorophthalonitrile?
The molecular weight of 3-Chlorophthalonitrile is 162.00 g/mol.
Where can I buy 3-Chlorophthalonitrile?
You can request a quote for 3-Chlorophthalonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Chlorophthalonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-Chlorophthalonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.