3,4-Difluorobenzoylacetonitrile
TL;DR: 3,4-Difluorobenzoylacetonitrile (CAS 71682-97-8) is a chemical compound with molecular formula C9H5F2NO and molecular weight 181.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(3,4-difluorophenyl)-3-oxopropanenitrile
Also Known As: 3,4-Difluorobenzoylacetonitrile, 3-(3,4-difluorophenyl)-3-oxopropanenitrile, 3-Oxo-3-(3,4-difluorophenyl)propanenitrile, 3,4-Difluoro-b-oxo-benzenepropanenitrile, 3,4-DIFLUORO BENZOYL ACETONITRILE
| Molecular Formula | C9H5F2NO |
|---|---|
| Molecular Weight | 181.03 g/mol |
| LogP | 2.06118 |
| Topological Polar Surface Area | 40.86 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 181.03392 |
| Heavy Atoms | 13 |
| Complexity | 381.69135 |
Chemical Identifiers
| CAS Number | 71682-97-8 |
|---|---|
| SMILES | C1=CC(=C(C=C1C(=O)CC#N)F)F |
Product Overview
3,4-Difluorobenzoylacetonitrile (CAS 71682-97-8), with molecular formula C9H5F2NO and molecular weight 181.03 g/mol. IUPAC: 3-(3,4-difluorophenyl)-3-oxopropanenitrile.
Chemical Property Profile of 3,4-Difluorobenzoylacetonitrile
Property Insights of 3,4-Difluorobenzoylacetonitrile
The XLogP value of 2.06118 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,4-Difluorobenzoylacetonitrile. With a topological polar surface area (TPSA) of 40.86 Ų, 3,4-Difluorobenzoylacetonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,4-Difluorobenzoylacetonitrile 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 3,4-Difluorobenzoylacetonitrile?
The CAS number of 3,4-Difluorobenzoylacetonitrile is 71682-97-8.
What is the molecular formula of 3,4-Difluorobenzoylacetonitrile?
The molecular formula of 3,4-Difluorobenzoylacetonitrile is C9H5F2NO.
What is the molecular weight of 3,4-Difluorobenzoylacetonitrile?
The molecular weight of 3,4-Difluorobenzoylacetonitrile is 181.03 g/mol.
Where can I buy 3,4-Difluorobenzoylacetonitrile?
You can request a quote for 3,4-Difluorobenzoylacetonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,4-Difluorobenzoylacetonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3,4-Difluorobenzoylacetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.