Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-,cyano(3-phenoxyphenyl)methyl ester, mixt. with O,O-dimethylO-(3-methyl-4-nitrophenyl) phosphorothioate
TL;DR: Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-,cyano(3-phenoxyphenyl)methyl ester, mixt. with O,O-dimethylO-(3-methyl-4-nitrophenyl) phosphorothioate (CAS 79871-52-6) is a chemical compound with molecular formula C34H34ClN2O8PS and molecular weight 696.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[cyano-(3-phenoxyphenyl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate;dimethoxy-(3-methyl-4-nitrophenoxy)-sulfanylidene-λ5-phosphane
Also Known As: Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-,cyano(3-phenoxyphenyl)methyl ester, mixt. with O,O-dimethylO-(3-methyl-4-nitrophenyl) phosphorothioate, Benzenesulfonic acid, 2-amino-5-((4-sulfophenyl)azo)-, sodium salt, [cyano-(3-phenoxyphenyl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate,dimethoxy-(3-methyl-4-nitrophenoxy)-sulfanylidene-, E5-phosphane, [cyano-(3-phenoxyphenyl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate; dimethoxy-(3-methyl-4-nitrophenoxy)-sulfanylidene-
| Molecular Formula | C34H34ClN2O8PS |
|---|---|
| Molecular Weight | 696.15 g/mol |
| LogP | 9.4793 |
| Topological Polar Surface Area | 165.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 12 |
| Exact Mass | 696.1462 |
| Heavy Atoms | 47 |
| Complexity | 899.0 |
Chemical Identifiers
| CAS Number | 79871-52-6 |
|---|---|
| SMILES | CC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-].CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3 |
| InChIKey | KPUFCIDDCKIPPO-UHFFFAOYSA-N |
Product Overview
Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-,cyano(3-phenoxyphenyl)methyl ester, mixt. with O,O-dimethylO-(3-methyl-4-nitrophenyl) phosphorothioate (CAS 79871-52-6), with molecular formula C34H34ClN2O8PS and molecular weight 696.15 g/mol. IUPAC: [cyano-(3-phenoxyphenyl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate;dimethoxy-(3-methyl-4-nitrophenoxy)-sulfanylidene-λ5-phosphane.
Chemical Property Profile of Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-,cyano(3-phenoxyphenyl)methyl ester, mixt. with O,O-dimethylO-(3-methyl-4-nitrophenyl) phosphorothioate
Property Insights of Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-,cyano(3-phenoxyphenyl)methyl ester, mixt. with O,O-dimethylO-(3-methyl-4-nitrophenyl) phosphorothioate
The XLogP value of 9.4793 indicates that Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-,cyano(3-phenoxyphenyl)methyl ester, mixt. with O,O-dimethylO-(3-methyl-4-nitrophenyl) phosphorothioate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 165.0 Ų indicates high polarity, suggesting Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-,cyano(3-phenoxyphenyl)methyl ester, mixt. with O,O-dimethylO-(3-methyl-4-nitrophenyl) phosphorothioate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-,cyano(3-phenoxyphenyl)methyl ester, mixt. with O,O-dimethylO-(3-methyl-4-nitrophenyl) phosphorothioate has 0 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-,cyano(3-phenoxyphenyl)methyl ester, mixt. with O,O-dimethylO-(3-methyl-4-nitrophenyl) phosphorothioate?
The CAS number of Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-,cyano(3-phenoxyphenyl)methyl ester, mixt. with O,O-dimethylO-(3-methyl-4-nitrophenyl) phosphorothioate is 79871-52-6.
What is the molecular formula of Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-,cyano(3-phenoxyphenyl)methyl ester, mixt. with O,O-dimethylO-(3-methyl-4-nitrophenyl) phosphorothioate?
The molecular formula of Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-,cyano(3-phenoxyphenyl)methyl ester, mixt. with O,O-dimethylO-(3-methyl-4-nitrophenyl) phosphorothioate is C34H34ClN2O8PS.
What is the molecular weight of Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-,cyano(3-phenoxyphenyl)methyl ester, mixt. with O,O-dimethylO-(3-methyl-4-nitrophenyl) phosphorothioate?
The molecular weight of Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-,cyano(3-phenoxyphenyl)methyl ester, mixt. with O,O-dimethylO-(3-methyl-4-nitrophenyl) phosphorothioate is 696.15 g/mol.
Where can I buy Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-,cyano(3-phenoxyphenyl)methyl ester, mixt. with O,O-dimethylO-(3-methyl-4-nitrophenyl) phosphorothioate?
You can request a quote for Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-,cyano(3-phenoxyphenyl)methyl ester, mixt. with O,O-dimethylO-(3-methyl-4-nitrophenyl) phosphorothioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-,cyano(3-phenoxyphenyl)methyl ester, mixt. with O,O-dimethylO-(3-methyl-4-nitrophenyl) phosphorothioate?
Yes, KEHONG BIO provides custom synthesis services for Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-,cyano(3-phenoxyphenyl)methyl ester, mixt. with O,O-dimethylO-(3-methyl-4-nitrophenyl) phosphorothioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.