4-氯-2-甲基苯甲腈
TL;DR: 4-氯-2-甲基苯甲腈 (CAS 50712-68-0) is a chemical compound with molecular formula C8H6ClN and molecular weight 151.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-氯-2-甲基苯甲腈
4-chloro-2-methylbenzonitrile
Also Known As: 4-Chloro-2-methylbenzonitrile, 4-Chloro-2-methyl-benzonitrile, Benzonitrile, 4-chloro-2-methyl-, 2-Cyano-5-chlorotoluene, 2-Methyl-4-chlorobenzonitrile
| Molecular Formula | C8H6ClN |
|---|---|
| Molecular Weight | 151.02 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 0 |
| Exact Mass | 151.01888 |
| Heavy Atoms | 10 |
| Complexity | 158.0 |
Chemical Identifiers
| CAS Number | 50712-68-0 |
|---|---|
| SMILES | CC1=C(C=CC(=C1)Cl)C#N |
| InChIKey | ZZAJFWXXFZTTLH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-氯-2-甲基苯甲腈 (CAS 50712-68-0), with molecular formula C8H6ClN and molecular weight 151.02 g/mol. IUPAC: 4-chloro-2-methylbenzonitrile.
Chemical Property Profile of 4-氯-2-甲基苯甲腈
Property Insights of 4-氯-2-甲基苯甲腈
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-氯-2-甲基苯甲腈. With a topological polar surface area (TPSA) of 23.8 Ų, 4-氯-2-甲基苯甲腈 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-氯-2-甲基苯甲腈 has 0 hydrogen bond donor(s) and 1 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-氯-2-甲基苯甲腈?
The CAS number of 4-氯-2-甲基苯甲腈 is 50712-68-0.
What is the molecular formula of 4-氯-2-甲基苯甲腈?
The molecular formula of 4-氯-2-甲基苯甲腈 is C8H6ClN.
What is the molecular weight of 4-氯-2-甲基苯甲腈?
The molecular weight of 4-氯-2-甲基苯甲腈 is 151.02 g/mol.
Where can I buy 4-氯-2-甲基苯甲腈?
You can request a quote for 4-氯-2-甲基苯甲腈 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-氯-2-甲基苯甲腈?
Yes, KEHONG BIO provides custom synthesis services for 4-氯-2-甲基苯甲腈 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.