3-Nitroaniline
TL;DR: 3-Nitroaniline (CAS 99-09-2) is a chemical compound with molecular formula C6H6N2O2 and molecular weight 138.04292 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-nitroaniline
Also Known As: 3-Nitroaniline, M-NITROANILINE, m-Nitraniline, Nitranilin, 3-Nitrobenzenamine
Application Areas
Top 5 of 22 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C6H6N2O2 |
| Molecular Weight | 138.04292 g/mol |
| XLogP | 1.4 |
| Topological Polar Surface Area (TPSA) | 71.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 138.04292 Da |
| Heavy Atoms | 10 |
| Complexity | 132.0 |
| Melting Point | 237 °F (NTP, 1992) |
| Boiling Point | 581 to 585 °F at 760 mmHg (decomposes) (NTP, 1992) |
| Density | 0.9011 at 77 °F (NTP, 1992) - Less dense than water; will float |
| Flash Point | 199 °C |
| Vapor Pressure | 1 mmHg at 246.7 °F ; 760 mmHg at 582.3 °F (NTP, 1992) |
| Solubility | less than 1 mg/mL at 72.5 °F (NTP, 1992) |
| SMILES | C1=CC(=CC(=C1)[N+](=O)[O-])N |
| InChIKey | XJCVRTZCHMZPBD-UHFFFAOYSA-N |
Product Description
Applications: 3-Nitroaniline is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and custom-synthesis project (mg to ton scale), with full analytical documentation (COA, MSDS, HPLC, NMR, MS).
3-Nitroaniline is a heterocyclic building block identified by CAS number 99-09-2 and the molecular formula C6H6N2O2 and a molecular weight of 138.04 g/mol. Physically, the compound has a density of 0.9011 at 77 °F (NTP, 1992) - Less dense than water; will float g/cm³, a solubility: less than 1 mg/mL at 72.5 °F (NTP, 1992). Synonyms include 3-Nitroaniline and M-NITROANILINE.
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 3-Nitroaniline
Property Insights of 3-Nitroaniline
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Nitroaniline. The TPSA of 71.8 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Nitroaniline. Following Lipinski's Rule of Five, 3-Nitroaniline has 1 hydrogen bond donor(s) and 3 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-Nitroaniline?
The CAS number of 3-Nitroaniline is 99-09-2.
What is the molecular formula of 3-Nitroaniline?
The molecular formula of 3-Nitroaniline is C6H6N2O2.
What is the molecular weight of 3-Nitroaniline?
The molecular weight of 3-Nitroaniline is 138.04292 g/mol.
What are the applications of 3-Nitroaniline?
3-Nitroaniline is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and...
Where can I buy 3-Nitroaniline?
You can request a quote for 3-Nitroaniline directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3-Nitroaniline?
Yes, CoreyChem provides custom synthesis services for 3-Nitroaniline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.