4-Nitrobenzoyl isothiocyanate
TL;DR: 4-Nitrobenzoyl isothiocyanate (CAS 10236-14-3) is a chemical compound with molecular formula C8H4N2O3S and molecular weight 207.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-nitrobenzoyl isothiocyanate
Also Known As: 4-Nitrobenzoyl isothiocyanate, p-nitrobenzoyl isothiocyanate, Benzoyl isothiocyanate,4-nitro-, Triethyl 4-phosphonocrotonate, Benzoylisothiocyanate,4-nitro-
| Molecular Formula | C8H4N2O3S |
|---|---|
| Molecular Weight | 207.99 g/mol |
| LogP | 3.6 |
| Topological Polar Surface Area | 107.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 207.99426 |
| Heavy Atoms | 14 |
| Complexity | 285.0 |
Chemical Identifiers
| CAS Number | 10236-14-3 |
|---|---|
| SMILES | C1=CC(=CC=C1C(=O)N=C=S)[N+](=O)[O-] |
| InChIKey | UNYZFXQNOYBLFS-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Nitrobenzoyl isothiocyanate (CAS 10236-14-3), with molecular formula C8H4N2O3S and molecular weight 207.99 g/mol. IUPAC: 4-nitrobenzoyl isothiocyanate.
Chemical Property Profile of 4-Nitrobenzoyl isothiocyanate
Property Insights of 4-Nitrobenzoyl isothiocyanate
The XLogP value of 3.6 indicates that 4-Nitrobenzoyl isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 107.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Nitrobenzoyl isothiocyanate. Following Lipinski's Rule of Five, 4-Nitrobenzoyl isothiocyanate has 0 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 4-Nitrobenzoyl isothiocyanate?
The CAS number of 4-Nitrobenzoyl isothiocyanate is 10236-14-3.
What is the molecular formula of 4-Nitrobenzoyl isothiocyanate?
The molecular formula of 4-Nitrobenzoyl isothiocyanate is C8H4N2O3S.
What is the molecular weight of 4-Nitrobenzoyl isothiocyanate?
The molecular weight of 4-Nitrobenzoyl isothiocyanate is 207.99 g/mol.
Where can I buy 4-Nitrobenzoyl isothiocyanate?
You can request a quote for 4-Nitrobenzoyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Nitrobenzoyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 4-Nitrobenzoyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.