3-硝基甲苯
TL;DR: 3-硝基甲苯 (CAS 99-08-1) is a chemical compound with molecular formula C7H7NO2 and molecular weight 137.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-硝基甲苯
1-methyl-3-nitrobenzene
Also Known As: 3-Nitrotoluene, m-Nitrotoluene, 1-Methyl-3-nitrobenzene, 3-Nitrotoluol, m-Methylnitrobenzene
| Molecular Formula | C7H7NO2 |
|---|---|
| Molecular Weight | 137.05 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 45.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 137.04768 |
| Heavy Atoms | 10 |
| Complexity | 130.0 |
| Melting Point | 15.5 °C |
| Boiling Point | 232.6 °C at 760 mmHg |
| Density | 1.1571 at 20.0 °C |
| Solubility | less than 1 mg/mL at 70 °F (NTP, 1992) |
| Flash Point | 106.1 °C |
| Vapor Pressure | 0.1 mmHg at 20.0 °C ; 0.25 mmHg at 30.0 °C; 1.0 mmHg at 60.0 °C |
| Refractive Index | 1.5466 at 10 °C |
Chemical Identifiers
| CAS Number | 99-08-1 |
|---|---|
| SMILES | CC1=CC(=CC=C1)[N+](=O)[O-] |
| InChIKey | QZYHIOPPLUPUJF-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 19 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-硝基甲苯 (CAS 99-08-1), with molecular formula C7H7NO2 and molecular weight 137.05 g/mol. IUPAC: 1-methyl-3-nitrobenzene.
Chemical Property Profile of 3-硝基甲苯
Property Insights of 3-硝基甲苯
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-硝基甲苯. With a topological polar surface area (TPSA) of 45.8 Ų, 3-硝基甲苯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-硝基甲苯 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 3-硝基甲苯?
The CAS number of 3-硝基甲苯 is 99-08-1.
What is the molecular formula of 3-硝基甲苯?
The molecular formula of 3-硝基甲苯 is C7H7NO2.
What is the molecular weight of 3-硝基甲苯?
The molecular weight of 3-硝基甲苯 is 137.05 g/mol.
Where can I buy 3-硝基甲苯?
You can request a quote for 3-硝基甲苯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-硝基甲苯?
Yes, KEHONG BIO provides custom synthesis services for 3-硝基甲苯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.