1,3-Dimethyl-5-nitrobenzene
TL;DR: 1,3-Dimethyl-5-nitrobenzene (CAS 99-12-7) is a chemical compound with molecular formula C8H9NO2 and molecular weight 151.06332 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1,3-dimethyl-5-nitrobenzene
Also Known As: 5-Nitro-m-xylene, 3,5-Dimethylnitrobenzene, 1,3-DIMETHYL-5-NITROBENZENE, Nitroxylol, m-Xylene, 5-nitro-
Application Areas
Top 5 of 9 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C8H9NO2 |
| Molecular Weight | 151.06332 g/mol |
| XLogP | 2.5 |
| Topological Polar Surface Area (TPSA) | 45.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 151.06332 Da |
| Heavy Atoms | 11 |
| Complexity | 143.0 |
| Melting Point | 162 to 165 °F (NTP, 1992) |
| Boiling Point | 484 °F at 760 mmHg (NTP, 1992) |
| Solubility | less than 1 mg/mL at 59 °F (NTP, 1992) |
| SMILES | CC1=CC(=CC(=C1)[N+](=O)[O-])C |
| InChIKey | BYFNZOKBMZKTSC-UHFFFAOYSA-N |
Product Description
Applications: 1,3-Dimethyl-5-nitrobenzene 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. Available from CoreyChem as both catalog item and custom-synthesis project (mg to ton scale), with full analytical documentation (COA, MSDS, HPLC, NMR, MS).
A organic building block supplied by CoreyChem, 1,3-Dimethyl-5-nitrobenzene (CAS 99-12-7) has the molecular formula C8H9NO2 and a molecular weight of 151.06 g/mol. Reported properties include a solubility: less than 1 mg/mL at 59 °F (NTP, 1992). Synonyms include 5-Nitro-m-xylene and 3,5-Dimethylnitrobenzene.
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 1,3-Dimethyl-5-nitrobenzene
Property Insights of 1,3-Dimethyl-5-nitrobenzene
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,3-Dimethyl-5-nitrobenzene. With a topological polar surface area (TPSA) of 45.8 Ų, 1,3-Dimethyl-5-nitrobenzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,3-Dimethyl-5-nitrobenzene 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 1,3-Dimethyl-5-nitrobenzene?
The CAS number of 1,3-Dimethyl-5-nitrobenzene is 99-12-7.
What is the molecular formula of 1,3-Dimethyl-5-nitrobenzene?
The molecular formula of 1,3-Dimethyl-5-nitrobenzene is C8H9NO2.
What is the molecular weight of 1,3-Dimethyl-5-nitrobenzene?
The molecular weight of 1,3-Dimethyl-5-nitrobenzene is 151.06332 g/mol.
What are the applications of 1,3-Dimethyl-5-nitrobenzene?
1,3-Dimethyl-5-nitrobenzene 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. Available from CoreyChem...
Where can I buy 1,3-Dimethyl-5-nitrobenzene?
You can request a quote for 1,3-Dimethyl-5-nitrobenzene directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1,3-Dimethyl-5-nitrobenzene?
Yes, CoreyChem provides custom synthesis services for 1,3-Dimethyl-5-nitrobenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.