![5-[4-(Bromomethyl)phenyl]-3-chloro-4-isothiazolecarbonitrile structure](/static/products/959/959063-64-0.png)
5-[4-(Bromomethyl)phenyl]-3-chloro-4-isothiazolecarbonitrile
TL;DR: 5-[4-(Bromomethyl)phenyl]-3-chloro-4-isothiazolecarbonitrile (CAS 959063-64-0) is a chemical compound with molecular formula C11H6BrClN2S and molecular weight 311.91 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-[4-(bromomethyl)phenyl]-3-chloro-1,2-thiazole-4-carbonitrile
Also Known As: Isothiazole-4-carbonitrile, 5-(4-bromomethylphenyl)-3-chloro-, 5-[4-(Bromomethyl)phenyl]-3-chloro-4-isothiazolecarbonitrile, 5-[4-(bromomethyl)phenyl]-3-chloro-1,2-thiazole-4-carbonitrile, 5-(4-(Bromomethyl)phenyl)-3-chloro-4-isothiazolecarbonitrile, 5-[4-(Bromomethyl)phenyl]-3-chloro-4-isothiazolecarbonitrile #
| Molecular Formula | C11H6BrClN2S |
|---|---|
| Molecular Weight | 311.91 g/mol |
| LogP | 3.9 |
| Topological Polar Surface Area | 64.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 311.91235 |
| Heavy Atoms | 16 |
| Complexity | 285.0 |
Chemical Identifiers
| CAS Number | 959063-64-0 |
|---|---|
| SMILES | C1=CC(=CC=C1CBr)C2=C(C(=NS2)Cl)C#N |
| InChIKey | DJXYUZZKQNAOEO-UHFFFAOYSA-N |
Product Overview
5-[4-(Bromomethyl)phenyl]-3-chloro-4-isothiazolecarbonitrile (CAS 959063-64-0), with molecular formula C11H6BrClN2S and molecular weight 311.91 g/mol. IUPAC: 5-[4-(bromomethyl)phenyl]-3-chloro-1,2-thiazole-4-carbonitrile.
Chemical Property Profile of 5-[4-(Bromomethyl)phenyl]-3-chloro-4-isothiazolecarbonitrile
Property Insights of 5-[4-(Bromomethyl)phenyl]-3-chloro-4-isothiazolecarbonitrile
The XLogP value of 3.9 indicates that 5-[4-(Bromomethyl)phenyl]-3-chloro-4-isothiazolecarbonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 64.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-[4-(Bromomethyl)phenyl]-3-chloro-4-isothiazolecarbonitrile. Following Lipinski's Rule of Five, 5-[4-(Bromomethyl)phenyl]-3-chloro-4-isothiazolecarbonitrile 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 5-[4-(Bromomethyl)phenyl]-3-chloro-4-isothiazolecarbonitrile?
The CAS number of 5-[4-(Bromomethyl)phenyl]-3-chloro-4-isothiazolecarbonitrile is 959063-64-0.
What is the molecular formula of 5-[4-(Bromomethyl)phenyl]-3-chloro-4-isothiazolecarbonitrile?
The molecular formula of 5-[4-(Bromomethyl)phenyl]-3-chloro-4-isothiazolecarbonitrile is C11H6BrClN2S.
What is the molecular weight of 5-[4-(Bromomethyl)phenyl]-3-chloro-4-isothiazolecarbonitrile?
The molecular weight of 5-[4-(Bromomethyl)phenyl]-3-chloro-4-isothiazolecarbonitrile is 311.91 g/mol.
Where can I buy 5-[4-(Bromomethyl)phenyl]-3-chloro-4-isothiazolecarbonitrile?
You can request a quote for 5-[4-(Bromomethyl)phenyl]-3-chloro-4-isothiazolecarbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-[4-(Bromomethyl)phenyl]-3-chloro-4-isothiazolecarbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 5-[4-(Bromomethyl)phenyl]-3-chloro-4-isothiazolecarbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.