2-Bromo-5-nitrotoluene
TL;DR: 2-Bromo-5-nitrotoluene (CAS 52414-98-9) is a chemical compound with molecular formula C7H6BrNO2 and molecular weight 214.96 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-bromo-2-methyl-1-nitrobenzene
Also Known As: 4-bromo-2-methyl-1-nitrobenzene, 5-Bromo-2-nitrotoluene, 2-Bromo-5-nitrotoluene, 3-Bromo-6-nitrotoluene, Benzene, 4-bromo-2-methyl-1-nitro-
| Molecular Formula | C7H6BrNO2 |
|---|---|
| Molecular Weight | 214.96 g/mol |
| LogP | 3.5 |
| Topological Polar Surface Area | 45.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 214.95819 |
| Heavy Atoms | 11 |
| Complexity | 157.0 |
Chemical Identifiers
| CAS Number | 52414-98-9 |
|---|---|
| SMILES | CC1=C(C=CC(=C1)Br)[N+](=O)[O-] |
| InChIKey | PAHAIHXVVJMZKU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Bromo-5-nitrotoluene (CAS 52414-98-9), with molecular formula C7H6BrNO2 and molecular weight 214.96 g/mol. IUPAC: 4-bromo-2-methyl-1-nitrobenzene.
Chemical Property Profile of 2-Bromo-5-nitrotoluene
Property Insights of 2-Bromo-5-nitrotoluene
The XLogP value of 3.5 indicates that 2-Bromo-5-nitrotoluene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 45.8 Ų, 2-Bromo-5-nitrotoluene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Bromo-5-nitrotoluene 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 2-Bromo-5-nitrotoluene?
The CAS number of 2-Bromo-5-nitrotoluene is 52414-98-9.
What is the molecular formula of 2-Bromo-5-nitrotoluene?
The molecular formula of 2-Bromo-5-nitrotoluene is C7H6BrNO2.
What is the molecular weight of 2-Bromo-5-nitrotoluene?
The molecular weight of 2-Bromo-5-nitrotoluene is 214.96 g/mol.
Where can I buy 2-Bromo-5-nitrotoluene?
You can request a quote for 2-Bromo-5-nitrotoluene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Bromo-5-nitrotoluene?
Yes, KEHONG BIO provides custom synthesis services for 2-Bromo-5-nitrotoluene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.