4-氰基苯乙腈
TL;DR: 4-氰基苯乙腈 (CAS 876-31-3) is a chemical compound with molecular formula C1=CC(=CC=C1CC#N)C#N and molecular weight 142.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-氰基苯乙腈
4-(cyanomethyl)benzonitrile
Also Known As: 4-(Cyanomethyl)benzonitrile, 4-Cyanophenylacetonitrile, Benzeneacetonitrile, 4-cyano-, p-Cyanobenzylcyanide, Benzeneacetonitrile
| Molecular Formula | C1=CC(=CC=C1CC#N)C#N |
|---|---|
| Molecular Weight | 142.05 g/mol |
| LogP | 1.6 |
| Topological Polar Surface Area | 47.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 142.0531 |
| Heavy Atoms | 11 |
| Complexity | 206.0 |
Chemical Identifiers
| CAS Number | 876-31-3 |
|---|---|
| SMILES | C1=CC(=CC=C1CC#N)C#N |
| InChIKey | QILKKAFYAFEWGU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-氰基苯乙腈 (CAS 876-31-3), with molecular formula C1=CC(=CC=C1CC#N)C#N and molecular weight 142.05 g/mol. IUPAC: 4-(cyanomethyl)benzonitrile.
Chemical Property Profile of 4-氰基苯乙腈
Property Insights of 4-氰基苯乙腈
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-氰基苯乙腈. With a topological polar surface area (TPSA) of 47.6 Ų, 4-氰基苯乙腈 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-氰基苯乙腈 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 4-氰基苯乙腈?
The CAS number of 4-氰基苯乙腈 is 876-31-3.
What is the molecular formula of 4-氰基苯乙腈?
The molecular formula of 4-氰基苯乙腈 is C1=CC(=CC=C1CC#N)C#N.
What is the molecular weight of 4-氰基苯乙腈?
The molecular weight of 4-氰基苯乙腈 is 142.05 g/mol.
Where can I buy 4-氰基苯乙腈?
You can request a quote for 4-氰基苯乙腈 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-氰基苯乙腈?
Yes, KEHONG BIO provides custom synthesis services for 4-氰基苯乙腈 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.