Diethyl 1,1,1-trichloro-3-nitropropan-2-yl phosphate
TL;DR: Diethyl 1,1,1-trichloro-3-nitropropan-2-yl phosphate (CAS 71248-09-4) is a chemical compound with molecular formula C7H13Cl3NO6P and molecular weight 342.95 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
diethyl (1,1,1-trichloro-3-nitropropan-2-yl) phosphate
Also Known As: diethyl 1,1,1-trichloro-3-nitropropan-2-yl phosphate, diethyl (1,1,1-trichloro-3-nitropropan-2-yl) phosphate, 1,1,1-TRICHLORO-2-DIETHOXYPHOSPHORYLOXY-3-NITRO-PROPANE, Phosphoric acid,diethyl 2,2,2-trichloro-1-(nitromethyl)ethyl ester
| Molecular Formula | C7H13Cl3NO6P |
|---|---|
| Molecular Weight | 342.95 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 90.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 342.95462 |
| Heavy Atoms | 18 |
| Complexity | 307.0 |
Chemical Identifiers
| CAS Number | 71248-09-4 |
|---|---|
| SMILES | CCOP(=O)(OCC)OC(C[N+](=O)[O-])C(Cl)(Cl)Cl |
| InChIKey | FIBBPHWLIQYMPP-UHFFFAOYSA-N |
Product Overview
Diethyl 1,1,1-trichloro-3-nitropropan-2-yl phosphate (CAS 71248-09-4), with molecular formula C7H13Cl3NO6P and molecular weight 342.95 g/mol. IUPAC: diethyl (1,1,1-trichloro-3-nitropropan-2-yl) phosphate.
Chemical Property Profile of Diethyl 1,1,1-trichloro-3-nitropropan-2-yl phosphate
Property Insights of Diethyl 1,1,1-trichloro-3-nitropropan-2-yl phosphate
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Diethyl 1,1,1-trichloro-3-nitropropan-2-yl phosphate. The TPSA of 90.6 Ų falls within the moderate polarity range, balancing permeability and solubility for Diethyl 1,1,1-trichloro-3-nitropropan-2-yl phosphate. Following Lipinski's Rule of Five, Diethyl 1,1,1-trichloro-3-nitropropan-2-yl phosphate has 0 hydrogen bond donor(s) and 6 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 Diethyl 1,1,1-trichloro-3-nitropropan-2-yl phosphate?
The CAS number of Diethyl 1,1,1-trichloro-3-nitropropan-2-yl phosphate is 71248-09-4.
What is the molecular formula of Diethyl 1,1,1-trichloro-3-nitropropan-2-yl phosphate?
The molecular formula of Diethyl 1,1,1-trichloro-3-nitropropan-2-yl phosphate is C7H13Cl3NO6P.
What is the molecular weight of Diethyl 1,1,1-trichloro-3-nitropropan-2-yl phosphate?
The molecular weight of Diethyl 1,1,1-trichloro-3-nitropropan-2-yl phosphate is 342.95 g/mol.
Where can I buy Diethyl 1,1,1-trichloro-3-nitropropan-2-yl phosphate?
You can request a quote for Diethyl 1,1,1-trichloro-3-nitropropan-2-yl phosphate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Diethyl 1,1,1-trichloro-3-nitropropan-2-yl phosphate?
Yes, KEHONG BIO provides custom synthesis services for Diethyl 1,1,1-trichloro-3-nitropropan-2-yl phosphate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.