Benzoic acid, 3-isothiocyanato-
TL;DR: Benzoic acid, 3-isothiocyanato- (CAS 2131-63-7) is a chemical compound with molecular formula C8H5NO2S and molecular weight 179.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-isothiocyanatobenzoic acid
Also Known As: 3-Isothiocyanatobenzoic acid, 3-Carboxyphenyl isothiocyanate, 3-Carboxyphenylisothiocyanate, Benzoic acid, 3-isothiocyanato-, Benzoic acid,3-isothiocyanato-
| Molecular Formula | C8H5NO2S |
|---|---|
| Molecular Weight | 179.00 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 81.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 179.0041 |
| Heavy Atoms | 12 |
| Complexity | 223.0 |
Chemical Identifiers
| CAS Number | 2131-63-7 |
|---|---|
| SMILES | C1=CC(=CC(=C1)N=C=S)C(=O)O |
| InChIKey | PJRBPKOOGLKPFB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzoic acid, 3-isothiocyanato- (CAS 2131-63-7), with molecular formula C8H5NO2S and molecular weight 179.00 g/mol. IUPAC: 3-isothiocyanatobenzoic acid.
Chemical Property Profile of Benzoic acid, 3-isothiocyanato-
Property Insights of Benzoic acid, 3-isothiocyanato-
The XLogP value of 3.0 indicates that Benzoic acid, 3-isothiocyanato- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 81.8 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzoic acid, 3-isothiocyanato-. Following Lipinski's Rule of Five, Benzoic acid, 3-isothiocyanato- has 1 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 Benzoic acid, 3-isothiocyanato-?
The CAS number of Benzoic acid, 3-isothiocyanato- is 2131-63-7.
What is the molecular formula of Benzoic acid, 3-isothiocyanato-?
The molecular formula of Benzoic acid, 3-isothiocyanato- is C8H5NO2S.
What is the molecular weight of Benzoic acid, 3-isothiocyanato-?
The molecular weight of Benzoic acid, 3-isothiocyanato- is 179.00 g/mol.
Where can I buy Benzoic acid, 3-isothiocyanato-?
You can request a quote for Benzoic acid, 3-isothiocyanato- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzoic acid, 3-isothiocyanato-?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid, 3-isothiocyanato- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.