4-Chloro-alpha-formylbenzeneacetonitrile
TL;DR: 4-Chloro-alpha-formylbenzeneacetonitrile (CAS 62538-21-0) is a chemical compound with molecular formula C9H6ClNO and molecular weight 179.0138 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-(4-chlorophenyl)-3-oxopropanenitrile
Also Known As: 2-(4-chlorophenyl)-3-oxopropanenitrile, 2-(4-CHLOROPHENYL)-2-CYANOACETALDEHYDE, USAF EL-67, 2- -2-cyanoacetaldehyde, 2-(4-Chlorophenyl)-2-formylacetonitrile
Application Areas
Top 5 of 6 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C9H6ClNO |
| Molecular Weight | 179.0138 g/mol |
| XLogP | 1.9 |
| Topological Polar Surface Area (TPSA) | 40.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 179.0138 Da |
| Heavy Atoms | 12 |
| Complexity | 200.0 |
| SMILES | C1=CC(=CC=C1C(C=O)C#N)Cl |
| InChIKey | DAEXXSXAEMFPHQ-UHFFFAOYSA-N |
Chemical Property Profile of 4-Chloro-alpha-formylbenzeneacetonitrile
Property Insights of 4-Chloro-alpha-formylbenzeneacetonitrile
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Chloro-alpha-formylbenzeneacetonitrile. With a topological polar surface area (TPSA) of 40.9 Ų, 4-Chloro-alpha-formylbenzeneacetonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Chloro-alpha-formylbenzeneacetonitrile 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
What is the CAS number of 4-Chloro-alpha-formylbenzeneacetonitrile?
The CAS number of 4-Chloro-alpha-formylbenzeneacetonitrile is 62538-21-0.
What is the molecular formula of 4-Chloro-alpha-formylbenzeneacetonitrile?
The molecular formula of 4-Chloro-alpha-formylbenzeneacetonitrile is C9H6ClNO.
What is the molecular weight of 4-Chloro-alpha-formylbenzeneacetonitrile?
The molecular weight of 4-Chloro-alpha-formylbenzeneacetonitrile is 179.0138 g/mol.
Where can I buy 4-Chloro-alpha-formylbenzeneacetonitrile?
You can request a quote for 4-Chloro-alpha-formylbenzeneacetonitrile directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 4-Chloro-alpha-formylbenzeneacetonitrile?
Yes, CoreyChem provides custom synthesis services for 4-Chloro-alpha-formylbenzeneacetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.