Benzaldehyde, 4-isothiocyanato-
TL;DR: Benzaldehyde, 4-isothiocyanato- (CAS 16534-85-3) is a chemical compound with molecular formula C8H5NOS and molecular weight 163.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-isothiocyanatobenzaldehyde
Also Known As: Benzaldehyde, 4-isothiocyanato-, 4-isothiocyanatobenzaldehyde, Isothiocyanic acid, p-formylphenyl ester
| Molecular Formula | C8H5NOS |
|---|---|
| Molecular Weight | 163.01 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 61.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 163.00919 |
| Heavy Atoms | 11 |
| Complexity | 179.0 |
Chemical Identifiers
| CAS Number | 16534-85-3 |
|---|---|
| SMILES | C1=CC(=CC=C1C=O)N=C=S |
| InChIKey | SKHHEIODGHNYBO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzaldehyde, 4-isothiocyanato- (CAS 16534-85-3), with molecular formula C8H5NOS and molecular weight 163.01 g/mol. IUPAC: 4-isothiocyanatobenzaldehyde.
Chemical Property Profile of Benzaldehyde, 4-isothiocyanato-
Property Insights of Benzaldehyde, 4-isothiocyanato-
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzaldehyde, 4-isothiocyanato-. The TPSA of 61.5 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzaldehyde, 4-isothiocyanato-. Following Lipinski's Rule of Five, Benzaldehyde, 4-isothiocyanato- 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 Benzaldehyde, 4-isothiocyanato-?
The CAS number of Benzaldehyde, 4-isothiocyanato- is 16534-85-3.
What is the molecular formula of Benzaldehyde, 4-isothiocyanato-?
The molecular formula of Benzaldehyde, 4-isothiocyanato- is C8H5NOS.
What is the molecular weight of Benzaldehyde, 4-isothiocyanato-?
The molecular weight of Benzaldehyde, 4-isothiocyanato- is 163.01 g/mol.
Where can I buy Benzaldehyde, 4-isothiocyanato-?
You can request a quote for Benzaldehyde, 4-isothiocyanato- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzaldehyde, 4-isothiocyanato-?
Yes, KEHONG BIO provides custom synthesis services for Benzaldehyde, 4-isothiocyanato- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.