4-Methyl-3-(1,1,1-trichloropropan-2-yl)phenyl 4-nitrobenzoate
TL;DR: 4-Methyl-3-(1,1,1-trichloropropan-2-yl)phenyl 4-nitrobenzoate (CAS 94231-47-7) is a chemical compound with molecular formula C17H14Cl3NO4 and molecular weight 401.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[4-methyl-3-(1,1,1-trichloropropan-2-yl)phenyl] 4-nitrobenzoate
Also Known As: 4-methyl-3-(1,1,1-trichloropropan-2-yl)phenyl 4-nitrobenzoate, 4-chloro-2-(2-methyl-5-phenyl-pyrrol-1-yl)-phenol, [4-methyl-3-(1,1,1-trichloropropan-2-yl)phenyl] 4-nitrobenzoate, [4-methyl-3-(1,1,1-trichloropropan-2-yl)phenyl] 4-nitrobenzo
| Molecular Formula | C17H14Cl3NO4 |
|---|---|
| Molecular Weight | 401.00 g/mol |
| LogP | 6.0 |
| Topological Polar Surface Area | 72.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 400.99884 |
| Heavy Atoms | 25 |
| Complexity | 483.0 |
Chemical Identifiers
| CAS Number | 94231-47-7 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-])C(C)C(Cl)(Cl)Cl |
| InChIKey | NGYHHYJERHVKFN-UHFFFAOYSA-N |
Product Overview
4-Methyl-3-(1,1,1-trichloropropan-2-yl)phenyl 4-nitrobenzoate (CAS 94231-47-7), with molecular formula C17H14Cl3NO4 and molecular weight 401.00 g/mol. IUPAC: [4-methyl-3-(1,1,1-trichloropropan-2-yl)phenyl] 4-nitrobenzoate.
Chemical Property Profile of 4-Methyl-3-(1,1,1-trichloropropan-2-yl)phenyl 4-nitrobenzoate
Property Insights of 4-Methyl-3-(1,1,1-trichloropropan-2-yl)phenyl 4-nitrobenzoate
The XLogP value of 6.0 indicates that 4-Methyl-3-(1,1,1-trichloropropan-2-yl)phenyl 4-nitrobenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 72.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Methyl-3-(1,1,1-trichloropropan-2-yl)phenyl 4-nitrobenzoate. Following Lipinski's Rule of Five, 4-Methyl-3-(1,1,1-trichloropropan-2-yl)phenyl 4-nitrobenzoate has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 4-Methyl-3-(1,1,1-trichloropropan-2-yl)phenyl 4-nitrobenzoate?
The CAS number of 4-Methyl-3-(1,1,1-trichloropropan-2-yl)phenyl 4-nitrobenzoate is 94231-47-7.
What is the molecular formula of 4-Methyl-3-(1,1,1-trichloropropan-2-yl)phenyl 4-nitrobenzoate?
The molecular formula of 4-Methyl-3-(1,1,1-trichloropropan-2-yl)phenyl 4-nitrobenzoate is C17H14Cl3NO4.
What is the molecular weight of 4-Methyl-3-(1,1,1-trichloropropan-2-yl)phenyl 4-nitrobenzoate?
The molecular weight of 4-Methyl-3-(1,1,1-trichloropropan-2-yl)phenyl 4-nitrobenzoate is 401.00 g/mol.
Where can I buy 4-Methyl-3-(1,1,1-trichloropropan-2-yl)phenyl 4-nitrobenzoate?
You can request a quote for 4-Methyl-3-(1,1,1-trichloropropan-2-yl)phenyl 4-nitrobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Methyl-3-(1,1,1-trichloropropan-2-yl)phenyl 4-nitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for 4-Methyl-3-(1,1,1-trichloropropan-2-yl)phenyl 4-nitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.