Methyl 3-isothiocyanatobenzoate
TL;DR: Methyl 3-isothiocyanatobenzoate (CAS 3125-66-4) 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.
methyl 3-isothiocyanatobenzoate
Also Known As: 3-Methoxycarbonylphenyl isothiocyanate, Methyl 3-isothiocyanatobenzoate, 3-Methoxycarbonylphenylisothiocyanate, 3-(Methoxycarbonyl)phenyl isothiocyanate, Methyl 3-isothiocyanatobenzoate #
| Molecular Formula | C9H7NO2S |
|---|---|
| Molecular Weight | 193.02 g/mol |
| LogP | 3.6 |
| Topological Polar Surface Area | 70.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 193.01974 |
| Heavy Atoms | 13 |
| Complexity | 236.0 |
Chemical Identifiers
| CAS Number | 3125-66-4 |
|---|---|
| SMILES | COC(=O)C1=CC(=CC=C1)N=C=S |
| InChIKey | NQXFZEJJHPUMMF-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl 3-isothiocyanatobenzoate (CAS 3125-66-4), with molecular formula C9H7NO2S and molecular weight 193.02 g/mol. IUPAC: methyl 3-isothiocyanatobenzoate.
Chemical Property Profile of Methyl 3-isothiocyanatobenzoate
Property Insights of Methyl 3-isothiocyanatobenzoate
The XLogP value of 3.6 indicates that Methyl 3-isothiocyanatobenzoate 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 Methyl 3-isothiocyanatobenzoate. Following Lipinski's Rule of Five, Methyl 3-isothiocyanatobenzoate 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 Methyl 3-isothiocyanatobenzoate?
The CAS number of Methyl 3-isothiocyanatobenzoate is 3125-66-4.
What is the molecular formula of Methyl 3-isothiocyanatobenzoate?
The molecular formula of Methyl 3-isothiocyanatobenzoate is C9H7NO2S.
What is the molecular weight of Methyl 3-isothiocyanatobenzoate?
The molecular weight of Methyl 3-isothiocyanatobenzoate is 193.02 g/mol.
Where can I buy Methyl 3-isothiocyanatobenzoate?
You can request a quote for Methyl 3-isothiocyanatobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 3-isothiocyanatobenzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 3-isothiocyanatobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.