3-(Chloromethyl)benzonitrile
TL;DR: 3-(Chloromethyl)benzonitrile (CAS 64407-07-4) 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-(chloromethyl)benzonitrile
Also Known As: 3-(chloromethyl)benzonitrile, 3-Cyanobenzyl chloride, M-CYANOBENZYL CHLORIDE, Benzonitrile, 3-(chloromethyl)-, 3-Cyanobenzylchloride
| Molecular Formula | C8H6ClN |
|---|---|
| Molecular Weight | 151.02 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 1 |
| Exact Mass | 151.01888 |
| Heavy Atoms | 10 |
| Complexity | 147.0 |
Chemical Identifiers
| CAS Number | 64407-07-4 |
|---|---|
| SMILES | C1=CC(=CC(=C1)C#N)CCl |
| InChIKey | WRXVOTDGLNPNND-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-(Chloromethyl)benzonitrile (CAS 64407-07-4), with molecular formula C8H6ClN and molecular weight 151.02 g/mol. IUPAC: 3-(chloromethyl)benzonitrile.
Chemical Property Profile of 3-(Chloromethyl)benzonitrile
Property Insights of 3-(Chloromethyl)benzonitrile
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(Chloromethyl)benzonitrile. With a topological polar surface area (TPSA) of 23.8 Ų, 3-(Chloromethyl)benzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(Chloromethyl)benzonitrile 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-(Chloromethyl)benzonitrile?
The CAS number of 3-(Chloromethyl)benzonitrile is 64407-07-4.
What is the molecular formula of 3-(Chloromethyl)benzonitrile?
The molecular formula of 3-(Chloromethyl)benzonitrile is C8H6ClN.
What is the molecular weight of 3-(Chloromethyl)benzonitrile?
The molecular weight of 3-(Chloromethyl)benzonitrile is 151.02 g/mol.
Where can I buy 3-(Chloromethyl)benzonitrile?
You can request a quote for 3-(Chloromethyl)benzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(Chloromethyl)benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-(Chloromethyl)benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.