4-(Isothiocyanatomethyl)benzoic acid
TL;DR: 4-(Isothiocyanatomethyl)benzoic acid (CAS 35009-14-4) is a chemical compound with molecular formula C9H7NO2S and molecular weight 193.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(isothiocyanatomethyl)benzoic acid
Also Known As: 4-(isothiocyanatomethyl)benzoic acid, 4-Isothiocyanatomethyl-benzoic acid, 4-(isothiocyanatomethyl)benzoicacid
| Molecular Formula | C9H7NO2S |
|---|---|
| Molecular Weight | 193.02 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 81.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 193.01974 |
| Heavy Atoms | 13 |
| Complexity | 228.0 |
Chemical Identifiers
| CAS Number | 35009-14-4 |
|---|---|
| SMILES | C1=CC(=CC=C1CN=C=S)C(=O)O |
| InChIKey | YJHAFHMZBVQRFC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-(Isothiocyanatomethyl)benzoic acid (CAS 35009-14-4), with molecular formula C9H7NO2S and molecular weight 193.02 g/mol. IUPAC: 4-(isothiocyanatomethyl)benzoic acid.
Chemical Property Profile of 4-(Isothiocyanatomethyl)benzoic acid
Property Insights of 4-(Isothiocyanatomethyl)benzoic acid
The XLogP value of 3.2 indicates that 4-(Isothiocyanatomethyl)benzoic acid 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 4-(Isothiocyanatomethyl)benzoic acid. Following Lipinski's Rule of Five, 4-(Isothiocyanatomethyl)benzoic acid 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 4-(Isothiocyanatomethyl)benzoic acid?
The CAS number of 4-(Isothiocyanatomethyl)benzoic acid is 35009-14-4.
What is the molecular formula of 4-(Isothiocyanatomethyl)benzoic acid?
The molecular formula of 4-(Isothiocyanatomethyl)benzoic acid is C9H7NO2S.
What is the molecular weight of 4-(Isothiocyanatomethyl)benzoic acid?
The molecular weight of 4-(Isothiocyanatomethyl)benzoic acid is 193.02 g/mol.
Where can I buy 4-(Isothiocyanatomethyl)benzoic acid?
You can request a quote for 4-(Isothiocyanatomethyl)benzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(Isothiocyanatomethyl)benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-(Isothiocyanatomethyl)benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.