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 151.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
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-
| Molecular Formula | C8H9NO2 |
|---|---|
| Molecular Weight | 151.06 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 45.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 151.06332 |
| Heavy Atoms | 11 |
| Complexity | 143.0 |
| Melting Point | 162 to 73.9 °C |
| Boiling Point | 251.1 °C at 760 mmHg |
| Solubility | less than 1 mg/mL at 59 °F (NTP, 1992) |
Chemical Identifiers
| CAS Number | 99-12-7 |
|---|---|
| SMILES | CC1=CC(=CC(=C1)[N+](=O)[O-])C |
| InChIKey | BYFNZOKBMZKTSC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 9 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,3-Dimethyl-5-nitrobenzene (CAS 99-12-7), with molecular formula C8H9NO2 and molecular weight 151.06 g/mol. IUPAC: 1,3-dimethyl-5-nitrobenzene.
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
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 151.06 g/mol.
Where can I buy 1,3-Dimethyl-5-nitrobenzene?
You can request a quote for 1,3-Dimethyl-5-nitrobenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-Dimethyl-5-nitrobenzene?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Dimethyl-5-nitrobenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.