3-Fluoro-4-methoxyphenylacetonitrile
TL;DR: 3-Fluoro-4-methoxyphenylacetonitrile (CAS 404-90-0) is a chemical compound with molecular formula C9H8FNO and molecular weight 165.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(3-fluoro-4-methoxyphenyl)acetonitrile
Also Known As: 3-Fluoro-4-methoxyphenylacetonitrile, 3-Fluoro-4-methoxylphenylacetonitrile, 3-Fluoro-4-methoxybenzyl cyanide, 2-(3-fluoro-4-methoxyphenyl)acetonitrile, 3-Fluoro-4-methoxybenzylcyanide
| Molecular Formula | C9H8FNO |
|---|---|
| Molecular Weight | 165.06 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 33.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 165.05899 |
| Heavy Atoms | 12 |
| Complexity | 186.0 |
Chemical Identifiers
| CAS Number | 404-90-0 |
|---|---|
| SMILES | COC1=C(C=C(C=C1)CC#N)F |
| InChIKey | OFCMGCZEFVKTAN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Fluoro-4-methoxyphenylacetonitrile (CAS 404-90-0), with molecular formula C9H8FNO and molecular weight 165.06 g/mol. IUPAC: 2-(3-fluoro-4-methoxyphenyl)acetonitrile.
Chemical Property Profile of 3-Fluoro-4-methoxyphenylacetonitrile
Property Insights of 3-Fluoro-4-methoxyphenylacetonitrile
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Fluoro-4-methoxyphenylacetonitrile. With a topological polar surface area (TPSA) of 33.0 Ų, 3-Fluoro-4-methoxyphenylacetonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Fluoro-4-methoxyphenylacetonitrile has 0 hydrogen bond donor(s) and 3 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-Fluoro-4-methoxyphenylacetonitrile?
The CAS number of 3-Fluoro-4-methoxyphenylacetonitrile is 404-90-0.
What is the molecular formula of 3-Fluoro-4-methoxyphenylacetonitrile?
The molecular formula of 3-Fluoro-4-methoxyphenylacetonitrile is C9H8FNO.
What is the molecular weight of 3-Fluoro-4-methoxyphenylacetonitrile?
The molecular weight of 3-Fluoro-4-methoxyphenylacetonitrile is 165.06 g/mol.
Where can I buy 3-Fluoro-4-methoxyphenylacetonitrile?
You can request a quote for 3-Fluoro-4-methoxyphenylacetonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Fluoro-4-methoxyphenylacetonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-Fluoro-4-methoxyphenylacetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.