Benzoic acid, 2-isothiocyanato-, methyl ester
TL;DR: Benzoic acid, 2-isothiocyanato-, methyl ester (CAS 16024-82-1) is a chemical compound with molecular formula C9H7NO2S and molecular weight 193.01974 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
methyl 2-isothiocyanatobenzoate
Also Known As: Methyl 2-isothiocyanatobenzoate, Benzoic acid, 2-isothiocyanato-, methyl ester, 2-Methoxycarbonylphenyl isothiocyanate, 2-isothiocyanato-benzoic acid methyl ester, methyl 2-isothiocyanato benzoate
Application Areas
Top 5 of 3 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C9H7NO2S |
| Molecular Weight | 193.01974 g/mol |
| XLogP | 3.2 |
| Topological Polar Surface Area (TPSA) | 70.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 193.01974 Da |
| Heavy Atoms | 13 |
| Complexity | 236.0 |
| SMILES | COC(=O)C1=CC=CC=C1N=C=S |
| InChIKey | UNXVHBOJSCWVCD-UHFFFAOYSA-N |
Chemical Property Profile of Benzoic acid, 2-isothiocyanato-, methyl ester
Property Insights of Benzoic acid, 2-isothiocyanato-, methyl ester
The XLogP value of 3.2 indicates that Benzoic acid, 2-isothiocyanato-, methyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 70.8 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzoic acid, 2-isothiocyanato-, methyl ester. Following Lipinski's Rule of Five, Benzoic acid, 2-isothiocyanato-, methyl ester 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
What is the CAS number of Benzoic acid, 2-isothiocyanato-, methyl ester?
The CAS number of Benzoic acid, 2-isothiocyanato-, methyl ester is 16024-82-1.
What is the molecular formula of Benzoic acid, 2-isothiocyanato-, methyl ester?
The molecular formula of Benzoic acid, 2-isothiocyanato-, methyl ester is C9H7NO2S.
What is the molecular weight of Benzoic acid, 2-isothiocyanato-, methyl ester?
The molecular weight of Benzoic acid, 2-isothiocyanato-, methyl ester is 193.01974 g/mol.
Where can I buy Benzoic acid, 2-isothiocyanato-, methyl ester?
You can request a quote for Benzoic acid, 2-isothiocyanato-, methyl ester directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Benzoic acid, 2-isothiocyanato-, methyl ester?
Yes, CoreyChem provides custom synthesis services for Benzoic acid, 2-isothiocyanato-, methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.