1-Nitrobutane
TL;DR: 1-Nitrobutane (CAS 627-05-4) is a chemical compound with molecular formula C4H9NO2 and molecular weight 103.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-nitrobutane
Also Known As: 1-NITROBUTANE, Butane, 1-nitro-, nitrobutane, 1-nitro-butane, Butane, nitro-
| Molecular Formula | C4H9NO2 |
|---|---|
| Molecular Weight | 103.06 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 45.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 103.06333 |
| Heavy Atoms | 7 |
| Complexity | 57.0 |
| Boiling Point | 152.8 °C at 760 mmHg |
| Density | 0.971 - Less dense than water; will float |
| Solubility | Slightly soluble (NTP, 1992) |
| Vapor Pressure | 3.79 [mmHg] |
Chemical Identifiers
| CAS Number | 627-05-4 |
|---|---|
| SMILES | CCCC[N+](=O)[O-] |
| InChIKey | NALZTFARIYUCBY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 18 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-Nitrobutane (CAS 627-05-4), with molecular formula C4H9NO2 and molecular weight 103.06 g/mol. IUPAC: 1-nitrobutane.
Chemical Property Profile of 1-Nitrobutane
Property Insights of 1-Nitrobutane
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Nitrobutane. With a topological polar surface area (TPSA) of 45.8 Ų, 1-Nitrobutane exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Nitrobutane 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-Nitrobutane?
The CAS number of 1-Nitrobutane is 627-05-4.
What is the molecular formula of 1-Nitrobutane?
The molecular formula of 1-Nitrobutane is C4H9NO2.
What is the molecular weight of 1-Nitrobutane?
The molecular weight of 1-Nitrobutane is 103.06 g/mol.
Where can I buy 1-Nitrobutane?
You can request a quote for 1-Nitrobutane directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Nitrobutane?
Yes, KEHONG BIO provides custom synthesis services for 1-Nitrobutane and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.