4-(2,2-Dibromoacetyl)benzonitrile
TL;DR: 4-(2,2-Dibromoacetyl)benzonitrile (CAS 21661-87-0) is a chemical compound with molecular formula C9H5Br2NO and molecular weight 300.87 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(2,2-dibromoacetyl)benzonitrile
Also Known As: 4-(2,2-dibromoacetyl)benzonitrile, 4-(Dibromoacetyl)benzonitrile, Isavuconazole Impurity32, Isavuconazole Impurity N7, 4-(Dibromoacetyl)benzonitrile #
| Molecular Formula | C9H5Br2NO |
|---|---|
| Molecular Weight | 300.87 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 40.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 300.87378 |
| Heavy Atoms | 13 |
| Complexity | 235.0 |
Chemical Identifiers
| CAS Number | 21661-87-0 |
|---|---|
| SMILES | C1=CC(=CC=C1C#N)C(=O)C(Br)Br |
| InChIKey | FAAUFCFIFBFMRL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-(2,2-Dibromoacetyl)benzonitrile (CAS 21661-87-0), with molecular formula C9H5Br2NO and molecular weight 300.87 g/mol. IUPAC: 4-(2,2-dibromoacetyl)benzonitrile.
Chemical Property Profile of 4-(2,2-Dibromoacetyl)benzonitrile
Property Insights of 4-(2,2-Dibromoacetyl)benzonitrile
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(2,2-Dibromoacetyl)benzonitrile. With a topological polar surface area (TPSA) of 40.9 Ų, 4-(2,2-Dibromoacetyl)benzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(2,2-Dibromoacetyl)benzonitrile 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 4-(2,2-Dibromoacetyl)benzonitrile?
The CAS number of 4-(2,2-Dibromoacetyl)benzonitrile is 21661-87-0.
What is the molecular formula of 4-(2,2-Dibromoacetyl)benzonitrile?
The molecular formula of 4-(2,2-Dibromoacetyl)benzonitrile is C9H5Br2NO.
What is the molecular weight of 4-(2,2-Dibromoacetyl)benzonitrile?
The molecular weight of 4-(2,2-Dibromoacetyl)benzonitrile is 300.87 g/mol.
Where can I buy 4-(2,2-Dibromoacetyl)benzonitrile?
You can request a quote for 4-(2,2-Dibromoacetyl)benzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(2,2-Dibromoacetyl)benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-(2,2-Dibromoacetyl)benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.