alpha-Bromo-2-nitrotoluene
TL;DR: alpha-Bromo-2-nitrotoluene (CAS 3958-60-9) 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.
1-(bromomethyl)-2-nitrobenzene
Also Known As: 2-Nitrobenzyl bromide, 1-(Bromomethyl)-2-nitrobenzene, o-Nitrobenzyl bromide, alpha-Bromo-2-nitrotoluene, 2-Nitrobenzylbromide
| Molecular Formula | C7H6BrNO2 |
|---|---|
| Molecular Weight | 214.96 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 45.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 214.95819 |
| Heavy Atoms | 11 |
| Complexity | 146.0 |
Chemical Identifiers
| CAS Number | 3958-60-9 |
|---|---|
| SMILES | C1=CC=C(C(=C1)CBr)[N+](=O)[O-] |
| InChIKey | HXBMIQJOSHZCFX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 15 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
alpha-Bromo-2-nitrotoluene (CAS 3958-60-9), with molecular formula C7H6BrNO2 and molecular weight 214.96 g/mol. IUPAC: 1-(bromomethyl)-2-nitrobenzene.
Chemical Property Profile of alpha-Bromo-2-nitrotoluene
Property Insights of alpha-Bromo-2-nitrotoluene
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for alpha-Bromo-2-nitrotoluene. With a topological polar surface area (TPSA) of 45.8 Ų, alpha-Bromo-2-nitrotoluene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, alpha-Bromo-2-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 alpha-Bromo-2-nitrotoluene?
The CAS number of alpha-Bromo-2-nitrotoluene is 3958-60-9.
What is the molecular formula of alpha-Bromo-2-nitrotoluene?
The molecular formula of alpha-Bromo-2-nitrotoluene is C7H6BrNO2.
What is the molecular weight of alpha-Bromo-2-nitrotoluene?
The molecular weight of alpha-Bromo-2-nitrotoluene is 214.96 g/mol.
Where can I buy alpha-Bromo-2-nitrotoluene?
You can request a quote for alpha-Bromo-2-nitrotoluene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for alpha-Bromo-2-nitrotoluene?
Yes, KEHONG BIO provides custom synthesis services for alpha-Bromo-2-nitrotoluene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.