Benzoic acid (2-chloro-phenyl)-cyano-methyl ester
TL;DR: Benzoic acid (2-chloro-phenyl)-cyano-methyl ester (CAS 89549-74-6) is a chemical compound with molecular formula C15H10ClNO2 and molecular weight 271.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2-chlorophenyl)-cyanomethyl] benzoate
Also Known As: [(2-chlorophenyl)-cyanomethyl] benzoate|[(2-chlorophenyl)-cyano-methyl] Benzoate|BENZOIC ACID (2-CHLORO-PHENYL)-CYANO-METHYL ESTER|685-003-0|RefChem:565248
| Molecular Formula | C15H10ClNO2 |
|---|---|
| Molecular Weight | 271.04 g/mol |
| LogP | 3.76168 |
| Topological Polar Surface Area | 50.09 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 271.04 |
| Heavy Atoms | 19 |
| Complexity | 619.5427 |
Chemical Identifiers
| CAS Number | 89549-74-6 |
|---|---|
| SMILES | C1=CC=C(C=C1)C(=O)OC(C#N)C2=CC=CC=C2Cl |
Product Overview
Benzoic acid (2-chloro-phenyl)-cyano-methyl ester (CAS 89549-74-6), with molecular formula C15H10ClNO2 and molecular weight 271.04 g/mol. IUPAC: [(2-chlorophenyl)-cyanomethyl] benzoate.
Chemical Property Profile of Benzoic acid (2-chloro-phenyl)-cyano-methyl ester
Property Insights of Benzoic acid (2-chloro-phenyl)-cyano-methyl ester
The XLogP value of 3.76168 indicates that Benzoic acid (2-chloro-phenyl)-cyano-methyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 50.09 Ų, Benzoic acid (2-chloro-phenyl)-cyano-methyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzoic acid (2-chloro-phenyl)-cyano-methyl ester has 0 hydrogen bond donor(s) and 3 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 Benzoic acid (2-chloro-phenyl)-cyano-methyl ester?
The CAS number of Benzoic acid (2-chloro-phenyl)-cyano-methyl ester is 89549-74-6.
What is the molecular formula of Benzoic acid (2-chloro-phenyl)-cyano-methyl ester?
The molecular formula of Benzoic acid (2-chloro-phenyl)-cyano-methyl ester is C15H10ClNO2.
What is the molecular weight of Benzoic acid (2-chloro-phenyl)-cyano-methyl ester?
The molecular weight of Benzoic acid (2-chloro-phenyl)-cyano-methyl ester is 271.04 g/mol.
Where can I buy Benzoic acid (2-chloro-phenyl)-cyano-methyl ester?
You can request a quote for Benzoic acid (2-chloro-phenyl)-cyano-methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzoic acid (2-chloro-phenyl)-cyano-methyl ester?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid (2-chloro-phenyl)-cyano-methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.