3-Nitrotoluene
TL;DR: 3-Nitrotoluene (CAS 99-08-1) is a chemical compound with molecular formula C7H7NO2 and molecular weight 137.04768 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1-methyl-3-nitrobenzene
Also Known As: 3-Nitrotoluene, m-Nitrotoluene, 1-Methyl-3-nitrobenzene, 3-Nitrotoluol, m-Methylnitrobenzene
Application Areas
Top 5 of 19 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C7H7NO2 |
| Molecular Weight | 137.04768 g/mol |
| XLogP | 2.4 |
| Topological Polar Surface Area (TPSA) | 45.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 137.04768 Da |
| Heavy Atoms | 10 |
| Complexity | 130.0 |
| Melting Point | 59.9 °F (NTP, 1992) |
| Boiling Point | 450.7 °F at 760 mmHg (NTP, 1992) |
| Density | 1.1571 at 68 °F (USCG, 1999) - Denser than water; will sink |
| Flash Point | 223 °F (NTP, 1992) |
| Vapor Pressure | 0.1 mmHg at 68 °F ; 0.25 mmHg at 86 °F; 1.0 mmHg at 140 °F (NTP, 1992) |
| Refractive Index | Index of refraction: 1.5466 at 10 °C |
| Solubility | less than 1 mg/mL at 70 °F (NTP, 1992) |
| SMILES | CC1=CC(=CC=C1)[N+](=O)[O-] |
| InChIKey | QZYHIOPPLUPUJF-UHFFFAOYSA-N |
Product Description
Applications: 3-Nitrotoluene is used in complex organic molecule assembly across discovery and process chemistry, as well as heterocycle construction in medicinal chemistry and agrochemical discovery. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies 3-Nitrotoluene (CAS 99-08-1) with custom synthesis available from milligram to multi-kilogram scale, supported by COA, MSDS, and HPLC/NMR/MS documentation.
3-Nitrotoluene is a organic building block identified by CAS number 99-08-1 and the molecular formula C7H7NO2 and a molecular weight of 137.05 g/mol. Physically, the compound has a density of 1.1571 at 68 °F (USCG, 1999) - Denser than water; will sink g/cm³, a solubility: less than 1 mg/mL at 70 °F (NTP, 1992). It is also known as 3-Nitrotoluene and m-Nitrotoluene.
CoreyChem provides it with COA documentation, and custom synthesis from milligram to multi-kilogram scales is available on request. Request a quotation with your required quantity and purity for current lead time and pricing.
Chemical Property Profile of 3-Nitrotoluene
Property Insights of 3-Nitrotoluene
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Nitrotoluene. With a topological polar surface area (TPSA) of 45.8 Ų, 3-Nitrotoluene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-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
What is the CAS number of 3-Nitrotoluene?
The CAS number of 3-Nitrotoluene is 99-08-1.
What is the molecular formula of 3-Nitrotoluene?
The molecular formula of 3-Nitrotoluene is C7H7NO2.
What is the molecular weight of 3-Nitrotoluene?
The molecular weight of 3-Nitrotoluene is 137.04768 g/mol.
What are the applications of 3-Nitrotoluene?
3-Nitrotoluene is used in complex organic molecule assembly across discovery and process chemistry, as well as heterocycle construction in medicinal chemistry and agrochemical discovery. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies 3-Nitrotoluene...
Where can I buy 3-Nitrotoluene?
You can request a quote for 3-Nitrotoluene directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3-Nitrotoluene?
Yes, CoreyChem provides custom synthesis services for 3-Nitrotoluene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.