(1-Methylpropyl)nitrobenzene
TL;DR: (1-Methylpropyl)nitrobenzene (CAS 68459-81-4) is a chemical compound with molecular formula C10H13NO2 and molecular weight 179.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-butan-2-yl-3-nitrobenzene
Also Known As: sec-Butylnitrobenzene, 1-sec-Butyl-3-nitrobenzene, m-Nitro-sec-butylbenzene, (sec-Butyl)nitrobenzene, 1-butan-2-yl-3-nitrobenzene
| Molecular Formula | C10H13NO2 |
|---|---|
| Molecular Weight | 179.09 g/mol |
| LogP | 3.7 |
| Topological Polar Surface Area | 45.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 179.09464 |
| Heavy Atoms | 13 |
| Complexity | 176.0 |
Chemical Identifiers
| CAS Number | 68459-81-4 |
|---|---|
| SMILES | CCC(C)C1=CC(=CC=C1)[N+](=O)[O-] |
| InChIKey | XOLORNDFLIOCMW-UHFFFAOYSA-N |
Product Overview
(1-Methylpropyl)nitrobenzene (CAS 68459-81-4), with molecular formula C10H13NO2 and molecular weight 179.09 g/mol. IUPAC: 1-butan-2-yl-3-nitrobenzene.
Chemical Property Profile of (1-Methylpropyl)nitrobenzene
Property Insights of (1-Methylpropyl)nitrobenzene
The XLogP value of 3.7 indicates that (1-Methylpropyl)nitrobenzene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 45.8 Ų, (1-Methylpropyl)nitrobenzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, (1-Methylpropyl)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-Methylpropyl)nitrobenzene?
The CAS number of (1-Methylpropyl)nitrobenzene is 68459-81-4.
What is the molecular formula of (1-Methylpropyl)nitrobenzene?
The molecular formula of (1-Methylpropyl)nitrobenzene is C10H13NO2.
What is the molecular weight of (1-Methylpropyl)nitrobenzene?
The molecular weight of (1-Methylpropyl)nitrobenzene is 179.09 g/mol.
Where can I buy (1-Methylpropyl)nitrobenzene?
You can request a quote for (1-Methylpropyl)nitrobenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (1-Methylpropyl)nitrobenzene?
Yes, KEHONG BIO provides custom synthesis services for (1-Methylpropyl)nitrobenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.