2-Nitro-5-thiocyanatobenzoic acid
TL;DR: 2-Nitro-5-thiocyanatobenzoic acid (CAS 30211-77-9) is a chemical compound with molecular formula C8H4N2O4S and molecular weight 223.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-nitro-5-thiocyanatobenzoic acid
Also Known As: 2-Nitro-5-thiocyanatobenzoic acid, NTCB, 2-Nitro-5-thiocyanobenzoic acid, Benzoic acid, 2-nitro-5-thiocyanato-, 5-(Cyanosulfanyl)-2-nitrobenzoic acid
| Molecular Formula | C8H4N2O4S |
|---|---|
| Molecular Weight | 223.99 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 132.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 2 |
| Exact Mass | 223.98918 |
| Heavy Atoms | 15 |
| Complexity | 318.0 |
Chemical Identifiers
| CAS Number | 30211-77-9 |
|---|---|
| SMILES | C1=CC(=C(C=C1SC#N)C(=O)O)[N+](=O)[O-] |
| InChIKey | NQUNIMFHIWQQGJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 11 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Nitro-5-thiocyanatobenzoic acid (CAS 30211-77-9), with molecular formula C8H4N2O4S and molecular weight 223.99 g/mol. IUPAC: 2-nitro-5-thiocyanatobenzoic acid.
Chemical Property Profile of 2-Nitro-5-thiocyanatobenzoic acid
Property Insights of 2-Nitro-5-thiocyanatobenzoic acid
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Nitro-5-thiocyanatobenzoic acid. The TPSA of 132.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Nitro-5-thiocyanatobenzoic acid. Following Lipinski's Rule of Five, 2-Nitro-5-thiocyanatobenzoic acid has 1 hydrogen bond donor(s) and 6 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 2-Nitro-5-thiocyanatobenzoic acid?
The CAS number of 2-Nitro-5-thiocyanatobenzoic acid is 30211-77-9.
What is the molecular formula of 2-Nitro-5-thiocyanatobenzoic acid?
The molecular formula of 2-Nitro-5-thiocyanatobenzoic acid is C8H4N2O4S.
What is the molecular weight of 2-Nitro-5-thiocyanatobenzoic acid?
The molecular weight of 2-Nitro-5-thiocyanatobenzoic acid is 223.99 g/mol.
Where can I buy 2-Nitro-5-thiocyanatobenzoic acid?
You can request a quote for 2-Nitro-5-thiocyanatobenzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Nitro-5-thiocyanatobenzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 2-Nitro-5-thiocyanatobenzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.