4-Bromo-3-nitrobenzotrifluoride
TL;DR: 4-Bromo-3-nitrobenzotrifluoride (CAS 64829-31-8) is a chemical compound with molecular formula C7H3BrF3NO2 and molecular weight 268.93 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-bromo-2-nitro-4-(trifluoromethyl)benzene
Also Known As: 4-Bromo-3-nitrobenzotrifluoride, 1-Bromo-2-nitro-4-(trifluoromethyl)benzene, 2-nitro-4-trifluoromethylbromobenzene, 3-Nitro-4-bromobenzotrifluoride, 3-nitro-4-bromotrifluorotoluol
| Molecular Formula | C7H3BrF3NO2 |
|---|---|
| Molecular Weight | 268.93 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 45.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 0 |
| Exact Mass | 268.92993 |
| Heavy Atoms | 14 |
| Complexity | 228.0 |
Chemical Identifiers
| CAS Number | 64829-31-8 |
|---|---|
| SMILES | C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])Br |
| InChIKey | PESPBNYBZVIGRO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Bromo-3-nitrobenzotrifluoride (CAS 64829-31-8), with molecular formula C7H3BrF3NO2 and molecular weight 268.93 g/mol. IUPAC: 1-bromo-2-nitro-4-(trifluoromethyl)benzene.
Chemical Property Profile of 4-Bromo-3-nitrobenzotrifluoride
Property Insights of 4-Bromo-3-nitrobenzotrifluoride
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Bromo-3-nitrobenzotrifluoride. With a topological polar surface area (TPSA) of 45.8 Ų, 4-Bromo-3-nitrobenzotrifluoride exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Bromo-3-nitrobenzotrifluoride has 0 hydrogen bond donor(s) and 5 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-Bromo-3-nitrobenzotrifluoride?
The CAS number of 4-Bromo-3-nitrobenzotrifluoride is 64829-31-8.
What is the molecular formula of 4-Bromo-3-nitrobenzotrifluoride?
The molecular formula of 4-Bromo-3-nitrobenzotrifluoride is C7H3BrF3NO2.
What is the molecular weight of 4-Bromo-3-nitrobenzotrifluoride?
The molecular weight of 4-Bromo-3-nitrobenzotrifluoride is 268.93 g/mol.
Where can I buy 4-Bromo-3-nitrobenzotrifluoride?
You can request a quote for 4-Bromo-3-nitrobenzotrifluoride directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Bromo-3-nitrobenzotrifluoride?
Yes, KEHONG BIO provides custom synthesis services for 4-Bromo-3-nitrobenzotrifluoride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.