3-Nitrobenzoyl isothiocyanate
TL;DR: 3-Nitrobenzoyl isothiocyanate (CAS 78225-78-2) 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.
3-nitrobenzoyl isothiocyanate
Also Known As: 3-Nitrobenzoyl isothiocyanate, 3-nitrobenzoylisothiocyanate, Benzoyl isothiocyanate,3-nitro-, 2,23,6,6-PENTACHLOROBIPHENYL, RefChem:95031
| 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 | 293.0 |
Chemical Identifiers
| CAS Number | 78225-78-2 |
|---|---|
| SMILES | C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N=C=S |
| InChIKey | BPIGGCBDZBMLCI-UHFFFAOYSA-N |
Product Overview
3-Nitrobenzoyl isothiocyanate (CAS 78225-78-2), with molecular formula C8H4N2O3S and molecular weight 207.99 g/mol. IUPAC: 3-nitrobenzoyl isothiocyanate.
Chemical Property Profile of 3-Nitrobenzoyl isothiocyanate
Property Insights of 3-Nitrobenzoyl isothiocyanate
The XLogP value of 3.6 indicates that 3-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 3-Nitrobenzoyl isothiocyanate. Following Lipinski's Rule of Five, 3-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 3-Nitrobenzoyl isothiocyanate?
The CAS number of 3-Nitrobenzoyl isothiocyanate is 78225-78-2.
What is the molecular formula of 3-Nitrobenzoyl isothiocyanate?
The molecular formula of 3-Nitrobenzoyl isothiocyanate is C8H4N2O3S.
What is the molecular weight of 3-Nitrobenzoyl isothiocyanate?
The molecular weight of 3-Nitrobenzoyl isothiocyanate is 207.99 g/mol.
Where can I buy 3-Nitrobenzoyl isothiocyanate?
You can request a quote for 3-Nitrobenzoyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Nitrobenzoyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 3-Nitrobenzoyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.