2-氯-2-硝基丙烷
TL;DR: 2-氯-2-硝基丙烷 (CAS 594-71-8) is a chemical compound with molecular formula C3H6ClNO2 and molecular weight 123.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-氯-2-硝基丙烷
2-chloro-2-nitropropane
Also Known As: 2-CHLORO-2-NITROPROPANE, Propane, 2-chloro-2-nitro-, 2-chloro-2-nitro-propane, 2-Chlor-2-nitro-propan, 2-Nitro-2-chloropropane
| Molecular Formula | C3H6ClNO2 |
|---|---|
| Molecular Weight | 123.01 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 45.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 123.008705 |
| Heavy Atoms | 7 |
| Complexity | 85.0 |
| Boiling Point | 133.9 °C at 760 mmHg (Decomposes) |
| Density | 1.197 at 20.0 °C |
| Solubility | less than 1 mg/mL at 70 °F (NTP, 1992) |
| Flash Point | 57.2 °C |
| Vapor Pressure | 22.3 mmHg at 25.0 °C |
| Refractive Index | 1.4378 @ 19 °C |
Chemical Identifiers
| CAS Number | 594-71-8 |
|---|---|
| SMILES | CC(C)([N+](=O)[O-])Cl |
| InChIKey | JQYFSFNSNVRUPY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-氯-2-硝基丙烷 (CAS 594-71-8), with molecular formula C3H6ClNO2 and molecular weight 123.01 g/mol. IUPAC: 2-chloro-2-nitropropane.
Chemical Property Profile of 2-氯-2-硝基丙烷
Property Insights of 2-氯-2-硝基丙烷
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-氯-2-硝基丙烷. With a topological polar surface area (TPSA) of 45.8 Ų, 2-氯-2-硝基丙烷 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-氯-2-硝基丙烷 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 2-氯-2-硝基丙烷?
The CAS number of 2-氯-2-硝基丙烷 is 594-71-8.
What is the molecular formula of 2-氯-2-硝基丙烷?
The molecular formula of 2-氯-2-硝基丙烷 is C3H6ClNO2.
What is the molecular weight of 2-氯-2-硝基丙烷?
The molecular weight of 2-氯-2-硝基丙烷 is 123.01 g/mol.
Where can I buy 2-氯-2-硝基丙烷?
You can request a quote for 2-氯-2-硝基丙烷 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-氯-2-硝基丙烷?
Yes, KEHONG BIO provides custom synthesis services for 2-氯-2-硝基丙烷 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.