3-Bromo-4-chloro-benzoic acid methyl ester
TL;DR: 3-Bromo-4-chloro-benzoic acid methyl ester (CAS 107951-99-5) is a chemical compound with molecular formula C16H14ClN3O2S and molecular weight 347.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(4-chlorophenyl)-3-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
Also Known As: 3-Bromo-4-chloro-benzoic acid methyl ester, 3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-(4-chlorophenyl)-5-((4-methoxyphenoxy)methyl)-, 2,4-Dihydro-4-(4-chlorophenyl)-5-((4-methoxyphenoxy)methyl)-3H-1,2,4-triazole-3-thione, 4-(4-chlorophenyl)-3-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione, 3H-1,2,4-Triazole-3-thione,4-(4-chlorophenyl)-2,4-dihydro-5-[(4-methoxyphenoxy)methyl]-
| Molecular Formula | C16H14ClN3O2S |
|---|---|
| Molecular Weight | 347.05 g/mol |
| LogP | 4.17089 |
| Topological Polar Surface Area | 52.07 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 347.04953 |
| Heavy Atoms | 23 |
| Complexity | 841.01196 |
Chemical Identifiers
| CAS Number | 107951-99-5 |
|---|---|
| SMILES | COC1=CC=C(C=C1)OCC2=NNC(=S)N2C3=CC=C(C=C3)Cl |
Product Overview
3-Bromo-4-chloro-benzoic acid methyl ester (CAS 107951-99-5), with molecular formula C16H14ClN3O2S and molecular weight 347.05 g/mol. IUPAC: 4-(4-chlorophenyl)-3-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of 3-Bromo-4-chloro-benzoic acid methyl ester
Property Insights of 3-Bromo-4-chloro-benzoic acid methyl ester
The XLogP value of 4.17089 indicates that 3-Bromo-4-chloro-benzoic acid methyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 52.07 Ų, 3-Bromo-4-chloro-benzoic acid methyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Bromo-4-chloro-benzoic acid methyl ester has 1 hydrogen bond donor(s) and 4 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 3-Bromo-4-chloro-benzoic acid methyl ester?
The CAS number of 3-Bromo-4-chloro-benzoic acid methyl ester is 107951-99-5.
What is the molecular formula of 3-Bromo-4-chloro-benzoic acid methyl ester?
The molecular formula of 3-Bromo-4-chloro-benzoic acid methyl ester is C16H14ClN3O2S.
What is the molecular weight of 3-Bromo-4-chloro-benzoic acid methyl ester?
The molecular weight of 3-Bromo-4-chloro-benzoic acid methyl ester is 347.05 g/mol.
Where can I buy 3-Bromo-4-chloro-benzoic acid methyl ester?
You can request a quote for 3-Bromo-4-chloro-benzoic acid methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Bromo-4-chloro-benzoic acid methyl ester?
Yes, KEHONG BIO provides custom synthesis services for 3-Bromo-4-chloro-benzoic acid methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.