(间氯苯基)丙二腈
TL;DR: (间氯苯基)丙二腈 (CAS 99726-59-7) is a chemical compound with molecular formula C9H5ClN2 and molecular weight 176.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(间氯苯基)丙二腈
2-(3-chlorophenyl)propanedinitrile
Also Known As: m-Chlorophenylmalononitrile, 2-(m-Chlorophenyl)malononitrile, m-Chlorophenyl malononitrile, 2-(3-chlorophenyl)propanedinitrile, MALONONITRILE, (m-CHLOROPHENYL)-
| Molecular Formula | C9H5ClN2 |
|---|---|
| Molecular Weight | 176.01 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 47.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 176.01413 |
| Heavy Atoms | 12 |
| Complexity | 228.0 |
Chemical Identifiers
| CAS Number | 99726-59-7 |
|---|---|
| SMILES | C1=CC(=CC(=C1)Cl)C(C#N)C#N |
| InChIKey | JJHRSCACPOITCE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
(间氯苯基)丙二腈 (CAS 99726-59-7), with molecular formula C9H5ClN2 and molecular weight 176.01 g/mol. IUPAC: 2-(3-chlorophenyl)propanedinitrile.
Chemical Property Profile of (间氯苯基)丙二腈
Property Insights of (间氯苯基)丙二腈
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (间氯苯基)丙二腈. With a topological polar surface area (TPSA) of 47.6 Ų, (间氯苯基)丙二腈 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, (间氯苯基)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 (间氯苯基)丙二腈?
The CAS number of (间氯苯基)丙二腈 is 99726-59-7.
What is the molecular formula of (间氯苯基)丙二腈?
The molecular formula of (间氯苯基)丙二腈 is C9H5ClN2.
What is the molecular weight of (间氯苯基)丙二腈?
The molecular weight of (间氯苯基)丙二腈 is 176.01 g/mol.
Where can I buy (间氯苯基)丙二腈?
You can request a quote for (间氯苯基)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 (间氯苯基)丙二腈?
Yes, KEHONG BIO provides custom synthesis services for (间氯苯基)丙二腈 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.