4-Nitrotoluene
TL;DR: 4-Nitrotoluene (CAS 99-99-0) 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-4-nitrobenzene
Also Known As: 4-NITROTOLUENE, p-Nitrotoluene, 1-Methyl-4-nitrobenzene, 4-Nitrotoluol, 4-Methylnitrobenzene
Application Areas
Top 5 of 21 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 | 122.0 |
| Melting Point | 130.1 °F (NTP, 1992) |
| Boiling Point | 460.9 °F at 760 mmHg (NTP, 1992) |
| Density | 1.286 at 68 °F (USCG, 1999) - Denser than water; will sink |
| Flash Point | 223 °F (NTP, 1992) |
| Vapor Pressure | 1 mmHg at 128.7 °F (NTP, 1992) |
| Refractive Index | Index of refraction: 1.5382 at 15 °C |
| Solubility | less than 1 mg/mL at 68.9 °F (NTP, 1992) |
| SMILES | CC1=CC=C(C=C1)[N+](=O)[O-] |
| InChIKey | ZPTVNYMJQHSSEA-UHFFFAOYSA-N |
Product Description
Applications: 4-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 4-Nitrotoluene (CAS 99-99-0) with custom synthesis available from milligram to multi-kilogram scale, supported by COA, MSDS, and HPLC/NMR/MS documentation.
4-Nitrotoluene (CAS 99-99-0) is a organic building block with the molecular formula C7H7NO2 and a molecular weight of 137.05 g/mol. Key physical properties include a density of 1.286 at 68 °F (USCG, 1999) - Denser than water; will sink g/cm³, a solubility: less than 1 mg/mL at 68.9 °F (NTP, 1992). It is also known as 4-NITROTOLUENE and p-Nitrotoluene.
Custom synthesis and full analytical documentation (COA/MSDS) are available from CoreyChem. Request a quotation with your required quantity and purity for current lead time and pricing.
Chemical Property Profile of 4-Nitrotoluene
Property Insights of 4-Nitrotoluene
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Nitrotoluene. With a topological polar surface area (TPSA) of 45.8 Ų, 4-Nitrotoluene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-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 4-Nitrotoluene?
The CAS number of 4-Nitrotoluene is 99-99-0.
What is the molecular formula of 4-Nitrotoluene?
The molecular formula of 4-Nitrotoluene is C7H7NO2.
What is the molecular weight of 4-Nitrotoluene?
The molecular weight of 4-Nitrotoluene is 137.04768 g/mol.
What are the applications of 4-Nitrotoluene?
4-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 4-Nitrotoluene...
Where can I buy 4-Nitrotoluene?
You can request a quote for 4-Nitrotoluene directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 4-Nitrotoluene?
Yes, CoreyChem provides custom synthesis services for 4-Nitrotoluene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.