4-异硫氰酸根苯甲酰氯
TL;DR: 4-异硫氰酸根苯甲酰氯 (CAS 53611-24-8) is a chemical compound with molecular formula C8H4ClNOS and molecular weight 196.97 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-异硫氰酸根苯甲酰氯
4-isothiocyanatobenzoyl chloride
Also Known As: 4-isothiocyanatobenzoyl chloride, benzoyl chloride, 4-isothiocyanato-, 4-Isothiocyanatobenzoic acid chloride, BENZOIC ACID,4-ISOTHIOCYANO,CHLORIDE, 4-ISOTHIOCYANATOBENZOYLCHLORIDE
| Molecular Formula | C8H4ClNOS |
|---|---|
| Molecular Weight | 196.97 g/mol |
| LogP | 4.5 |
| Topological Polar Surface Area | 61.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 196.97021 |
| Heavy Atoms | 12 |
| Complexity | 217.0 |
Chemical Identifiers
| CAS Number | 53611-24-8 |
|---|---|
| SMILES | C1=CC(=CC=C1C(=O)Cl)N=C=S |
| InChIKey | WPRKKGAKYQGUBI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-异硫氰酸根苯甲酰氯 (CAS 53611-24-8), with molecular formula C8H4ClNOS and molecular weight 196.97 g/mol. IUPAC: 4-isothiocyanatobenzoyl chloride.
Chemical Property Profile of 4-异硫氰酸根苯甲酰氯
Property Insights of 4-异硫氰酸根苯甲酰氯
The XLogP value of 4.5 indicates that 4-异硫氰酸根苯甲酰氯 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 61.5 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-异硫氰酸根苯甲酰氯. Following Lipinski's Rule of Five, 4-异硫氰酸根苯甲酰氯 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 4-异硫氰酸根苯甲酰氯?
The CAS number of 4-异硫氰酸根苯甲酰氯 is 53611-24-8.
What is the molecular formula of 4-异硫氰酸根苯甲酰氯?
The molecular formula of 4-异硫氰酸根苯甲酰氯 is C8H4ClNOS.
What is the molecular weight of 4-异硫氰酸根苯甲酰氯?
The molecular weight of 4-异硫氰酸根苯甲酰氯 is 196.97 g/mol.
Where can I buy 4-异硫氰酸根苯甲酰氯?
You can request a quote for 4-异硫氰酸根苯甲酰氯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-异硫氰酸根苯甲酰氯?
Yes, KEHONG BIO provides custom synthesis services for 4-异硫氰酸根苯甲酰氯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.