3-氯亚苄基丙二腈
TL;DR: 3-氯亚苄基丙二腈 (CAS 2972-73-8) is a chemical compound with molecular formula C10H5ClN2 and molecular weight 188.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-氯亚苄基丙二腈
2-[(3-chlorophenyl)methylidene]propanedinitrile
Also Known As: (3-chlorobenzylidene)propanedinitrile, 2-(3-Chlorobenzylidene)malononitrile, 2-[(3-chlorophenyl)methylidene]propanedinitrile, 3-Chlorobenzylidenemalononitrile, NCIOpen2_001860
| Molecular Formula | C10H5ClN2 |
|---|---|
| Molecular Weight | 188.01 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 47.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 188.01413 |
| Heavy Atoms | 13 |
| Complexity | 283.0 |
Chemical Identifiers
| CAS Number | 2972-73-8 |
|---|---|
| SMILES | C1=CC(=CC(=C1)Cl)C=C(C#N)C#N |
| InChIKey | CGLGAIINXSHQBP-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-氯亚苄基丙二腈 (CAS 2972-73-8), with molecular formula C10H5ClN2 and molecular weight 188.01 g/mol. IUPAC: 2-[(3-chlorophenyl)methylidene]propanedinitrile.
Chemical Property Profile of 3-氯亚苄基丙二腈
Property Insights of 3-氯亚苄基丙二腈
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-氯亚苄基丙二腈. With a topological polar surface area (TPSA) of 47.6 Ų, 3-氯亚苄基丙二腈 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-氯亚苄基丙二腈 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-氯亚苄基丙二腈?
The CAS number of 3-氯亚苄基丙二腈 is 2972-73-8.
What is the molecular formula of 3-氯亚苄基丙二腈?
The molecular formula of 3-氯亚苄基丙二腈 is C10H5ClN2.
What is the molecular weight of 3-氯亚苄基丙二腈?
The molecular weight of 3-氯亚苄基丙二腈 is 188.01 g/mol.
Where can I buy 3-氯亚苄基丙二腈?
You can request a quote for 3-氯亚苄基丙二腈 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-氯亚苄基丙二腈?
Yes, KEHONG BIO provides custom synthesis services for 3-氯亚苄基丙二腈 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.