3-Bromocinnamonitrile
TL;DR: 3-Bromocinnamonitrile (CAS 81069-30-9) is a chemical compound with molecular formula C9H6BrN and molecular weight 206.97 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(3-bromophenyl)prop-2-enenitrile
Also Known As: 3-bromocinnamonitrile, 3-(3-bromophenyl)prop-2-enenitrile, 2-Propenenitrile, 3-(3-bromophenyl)-
| Molecular Formula | C9H6BrN |
|---|---|
| Molecular Weight | 206.97 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 1 |
| Exact Mass | 206.96835 |
| Heavy Atoms | 11 |
| Complexity | 189.0 |
Chemical Identifiers
| CAS Number | 81069-30-9 |
|---|---|
| SMILES | C1=CC(=CC(=C1)Br)C=CC#N |
| InChIKey | DTGJLERNSYLLAU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Bromocinnamonitrile (CAS 81069-30-9), with molecular formula C9H6BrN and molecular weight 206.97 g/mol. IUPAC: 3-(3-bromophenyl)prop-2-enenitrile.
Chemical Property Profile of 3-Bromocinnamonitrile
Property Insights of 3-Bromocinnamonitrile
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Bromocinnamonitrile. With a topological polar surface area (TPSA) of 23.8 Ų, 3-Bromocinnamonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Bromocinnamonitrile has 0 hydrogen bond donor(s) and 1 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-Bromocinnamonitrile?
The CAS number of 3-Bromocinnamonitrile is 81069-30-9.
What is the molecular formula of 3-Bromocinnamonitrile?
The molecular formula of 3-Bromocinnamonitrile is C9H6BrN.
What is the molecular weight of 3-Bromocinnamonitrile?
The molecular weight of 3-Bromocinnamonitrile is 206.97 g/mol.
Where can I buy 3-Bromocinnamonitrile?
You can request a quote for 3-Bromocinnamonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Bromocinnamonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-Bromocinnamonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.