2-Chloro-2-nitropropane
TL;DR: 2-Chloro-2-nitropropane (CAS 594-71-8) is a chemical compound with molecular formula C3H6ClNO2 and molecular weight 123.008705 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
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
Application Areas
Top 5 of 8 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C3H6ClNO2 |
| Molecular Weight | 123.008705 g/mol |
| XLogP | 1.3 |
| Topological Polar Surface Area (TPSA) | 45.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 123.008705 Da |
| Heavy Atoms | 7 |
| Complexity | 85.0 |
| Boiling Point | 273 °F at 760 mmHg (Decomposes) (NTP, 1992) |
| Density | 1.197 at 68 °F (NTP, 1992) - Denser than water; will sink |
| Flash Point | 135 °F (NTP, 1992) |
| Vapor Pressure | 22.3 mmHg at 77 °F (NTP, 1992) |
| Refractive Index | INDEX OF REFRACTION: 1.4378 @ 19 °C/D |
| Solubility | less than 1 mg/mL at 70 °F (NTP, 1992) |
| SMILES | CC(C)([N+](=O)[O-])Cl |
| InChIKey | JQYFSFNSNVRUPY-UHFFFAOYSA-N |
Product Description
Applications: 2-Chloro-2-nitropropane 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).
2-Chloro-2-nitropropane is a organic building block identified by CAS number 594-71-8 and the molecular formula C3H6ClNO2 and a molecular weight of 123.01 g/mol. Physically, the compound has a density of 1.197 at 68 °F (NTP, 1992) - Denser than water; will sink g/cm³, a solubility: less than 1 mg/mL at 70 °F (NTP, 1992). Synonyms include 2-CHLORO-2-NITROPROPANE and Propane, 2-chloro-2-nitro-.
Custom synthesis (mg to ton scale), HPLC/NMR/MS analytical support, and complete COA/MSDS documentation are available from CoreyChem. Request a quotation with your required quantity and purity for current lead time and pricing.
Chemical Property Profile of 2-Chloro-2-nitropropane
Property Insights of 2-Chloro-2-nitropropane
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Chloro-2-nitropropane. With a topological polar surface area (TPSA) of 45.8 Ų, 2-Chloro-2-nitropropane exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Chloro-2-nitropropane 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 2-Chloro-2-nitropropane?
The CAS number of 2-Chloro-2-nitropropane is 594-71-8.
What is the molecular formula of 2-Chloro-2-nitropropane?
The molecular formula of 2-Chloro-2-nitropropane is C3H6ClNO2.
What is the molecular weight of 2-Chloro-2-nitropropane?
The molecular weight of 2-Chloro-2-nitropropane is 123.008705 g/mol.
What are the applications of 2-Chloro-2-nitropropane?
2-Chloro-2-nitropropane 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...
Where can I buy 2-Chloro-2-nitropropane?
You can request a quote for 2-Chloro-2-nitropropane directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 2-Chloro-2-nitropropane?
Yes, CoreyChem provides custom synthesis services for 2-Chloro-2-nitropropane and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.