3-氯对甲苯甲腈
TL;DR: 3-氯对甲苯甲腈 (CAS 21423-81-4) 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.
3-氯对甲苯甲腈
3-chloro-4-methylbenzonitrile
Also Known As: 3-Chloro-4-methylbenzonitrile, 3-Chloro-p-tolunitrile, 3-Chloro-p-toluonitrile, Benzonitrile, 3-chloro-4-methyl-, 2-Chloro-4-cyanotoluene
| Molecular Formula | C8H6ClN |
|---|---|
| Molecular Weight | 151.02 g/mol |
| LogP | 3.3 |
| 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 | 21423-81-4 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)C#N)Cl |
| InChIKey | INEMHABDFCKBID-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-氯对甲苯甲腈 (CAS 21423-81-4), with molecular formula C8H6ClN and molecular weight 151.02 g/mol. IUPAC: 3-chloro-4-methylbenzonitrile.
Chemical Property Profile of 3-氯对甲苯甲腈
Property Insights of 3-氯对甲苯甲腈
The XLogP value of 3.3 indicates that 3-氯对甲苯甲腈 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 23.8 Ų, 3-氯对甲苯甲腈 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-氯对甲苯甲腈 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 3-氯对甲苯甲腈?
The CAS number of 3-氯对甲苯甲腈 is 21423-81-4.
What is the molecular formula of 3-氯对甲苯甲腈?
The molecular formula of 3-氯对甲苯甲腈 is C8H6ClN.
What is the molecular weight of 3-氯对甲苯甲腈?
The molecular weight of 3-氯对甲苯甲腈 is 151.02 g/mol.
Where can I buy 3-氯对甲苯甲腈?
You can request a quote for 3-氯对甲苯甲腈 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-氯对甲苯甲腈?
Yes, KEHONG BIO provides custom synthesis services for 3-氯对甲苯甲腈 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.