3-氯-4-氟苯甲腈
TL;DR: 3-氯-4-氟苯甲腈 (CAS 117482-84-5) is a chemical compound with molecular formula C7H3ClFN and molecular weight 154.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-氯-4-氟苯甲腈
3-chloro-4-fluorobenzonitrile
Also Known As: 3-Chloro-4-fluorobenzonitrile, Benzonitrile, 3-chloro-4-fluoro-, 3-Chloro-4-fluoro-benzonitrile, 3-chloro-4-florobenzonitrile, 3-chloro-4-fluorobenzontrile
| Molecular Formula | C7H3ClFN |
|---|---|
| Molecular Weight | 154.99 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 154.9938 |
| Heavy Atoms | 10 |
| Complexity | 162.0 |
Chemical Identifiers
| CAS Number | 117482-84-5 |
|---|---|
| SMILES | C1=CC(=C(C=C1C#N)Cl)F |
| InChIKey | VAHXXQJJZKBZDX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-氯-4-氟苯甲腈 (CAS 117482-84-5), with molecular formula C7H3ClFN and molecular weight 154.99 g/mol. IUPAC: 3-chloro-4-fluorobenzonitrile.
Chemical Property Profile of 3-氯-4-氟苯甲腈
Property Insights of 3-氯-4-氟苯甲腈
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-氯-4-氟苯甲腈. With a topological polar surface area (TPSA) of 23.8 Ų, 3-氯-4-氟苯甲腈 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-氯-4-氟苯甲腈 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-4-氟苯甲腈?
The CAS number of 3-氯-4-氟苯甲腈 is 117482-84-5.
What is the molecular formula of 3-氯-4-氟苯甲腈?
The molecular formula of 3-氯-4-氟苯甲腈 is C7H3ClFN.
What is the molecular weight of 3-氯-4-氟苯甲腈?
The molecular weight of 3-氯-4-氟苯甲腈 is 154.99 g/mol.
Where can I buy 3-氯-4-氟苯甲腈?
You can request a quote for 3-氯-4-氟苯甲腈 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-氯-4-氟苯甲腈?
Yes, KEHONG BIO provides custom synthesis services for 3-氯-4-氟苯甲腈 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.