3-(3-氯苯基)-3-氧代丙腈
TL;DR: 3-(3-氯苯基)-3-氧代丙腈 (CAS 40018-25-5) is a chemical compound with molecular formula C9H6ClNO and molecular weight 179.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(3-氯苯基)-3-氧代丙腈
3-(3-chlorophenyl)-3-oxopropanenitrile
Also Known As: 3-Chlorobenzoylacetonitrile, 3-(3-chlorophenyl)-3-oxopropanenitrile, 3-Chlorophenacylcyanide, beta-ketonitrile 5b, (3-chlorobenzoyl)acetonitrile
| Molecular Formula | C9H6ClNO |
|---|---|
| Molecular Weight | 179.01 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 40.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 179.0138 |
| Heavy Atoms | 12 |
| Complexity | 218.0 |
Chemical Identifiers
| CAS Number | 40018-25-5 |
|---|---|
| SMILES | C1=CC(=CC(=C1)Cl)C(=O)CC#N |
| InChIKey | IUDFNNHFARLIPF-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-(3-氯苯基)-3-氧代丙腈 (CAS 40018-25-5), with molecular formula C9H6ClNO and molecular weight 179.01 g/mol. IUPAC: 3-(3-chlorophenyl)-3-oxopropanenitrile.
Chemical Property Profile of 3-(3-氯苯基)-3-氧代丙腈
Property Insights of 3-(3-氯苯基)-3-氧代丙腈
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(3-氯苯基)-3-氧代丙腈. With a topological polar surface area (TPSA) of 40.9 Ų, 3-(3-氯苯基)-3-氧代丙腈 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(3-氯苯基)-3-氧代丙腈 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-(3-氯苯基)-3-氧代丙腈?
The CAS number of 3-(3-氯苯基)-3-氧代丙腈 is 40018-25-5.
What is the molecular formula of 3-(3-氯苯基)-3-氧代丙腈?
The molecular formula of 3-(3-氯苯基)-3-氧代丙腈 is C9H6ClNO.
What is the molecular weight of 3-(3-氯苯基)-3-氧代丙腈?
The molecular weight of 3-(3-氯苯基)-3-氧代丙腈 is 179.01 g/mol.
Where can I buy 3-(3-氯苯基)-3-氧代丙腈?
You can request a quote for 3-(3-氯苯基)-3-氧代丙腈 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(3-氯苯基)-3-氧代丙腈?
Yes, KEHONG BIO provides custom synthesis services for 3-(3-氯苯基)-3-氧代丙腈 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.