3-Chloro-3-phenyl-acrylonitrile
TL;DR: 3-Chloro-3-phenyl-acrylonitrile (CAS 880075-72-9) is a chemical compound with molecular formula C9H6ClN and molecular weight 163.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(Z)-3-chloro-3-phenylprop-2-enenitrile
Also Known As: 3-Chloro-3-phenyl-acrylonitrile, 3-chloro-3-phenylacrylonitrile, (Z)-3-Chloro-3-phenylacrylonitrile, starbld0037522, 3-chloro-3-phenylprop-2-enenitrile
| Molecular Formula | C9H6ClN |
|---|---|
| Molecular Weight | 163.02 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 1 |
| Exact Mass | 163.01888 |
| Heavy Atoms | 11 |
| Complexity | 193.0 |
Chemical Identifiers
| CAS Number | 880075-72-9 |
|---|---|
| SMILES | C1=CC=C(C=C1)/C(=C/C#N)/Cl |
| InChIKey | GVKYEBRJHLHHOE-TWGQIWQCSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Chloro-3-phenyl-acrylonitrile (CAS 880075-72-9), with molecular formula C9H6ClN and molecular weight 163.02 g/mol. IUPAC: (Z)-3-chloro-3-phenylprop-2-enenitrile.
Chemical Property Profile of 3-Chloro-3-phenyl-acrylonitrile
Property Insights of 3-Chloro-3-phenyl-acrylonitrile
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Chloro-3-phenyl-acrylonitrile. With a topological polar surface area (TPSA) of 23.8 Ų, 3-Chloro-3-phenyl-acrylonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Chloro-3-phenyl-acrylonitrile 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-Chloro-3-phenyl-acrylonitrile?
The CAS number of 3-Chloro-3-phenyl-acrylonitrile is 880075-72-9.
What is the molecular formula of 3-Chloro-3-phenyl-acrylonitrile?
The molecular formula of 3-Chloro-3-phenyl-acrylonitrile is C9H6ClN.
What is the molecular weight of 3-Chloro-3-phenyl-acrylonitrile?
The molecular weight of 3-Chloro-3-phenyl-acrylonitrile is 163.02 g/mol.
Where can I buy 3-Chloro-3-phenyl-acrylonitrile?
You can request a quote for 3-Chloro-3-phenyl-acrylonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Chloro-3-phenyl-acrylonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-Chloro-3-phenyl-acrylonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.