4-Methoxycarbonylphenyl isothiocyanate
TL;DR: 4-Methoxycarbonylphenyl isothiocyanate (CAS 85070-48-0) 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 4-isothiocyanatobenzoate
Also Known As: 4-Methoxycarbonylphenyl isothiocyanate, Methyl 4-isothiocyanatobenzoate, 3-Chloro-2-fluorobenzaldehyde, Methyl p-isothiocyanatobenzoate, Benzoic acid, 4-isothiocyanato-, methyl ester
| Molecular Formula | C9H7NO2S |
|---|---|
| Molecular Weight | 193.02 g/mol |
| LogP | 3.8 |
| 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 | 228.0 |
Chemical Identifiers
| CAS Number | 85070-48-0 |
|---|---|
| SMILES | COC(=O)C1=CC=C(C=C1)N=C=S |
| InChIKey | WIZODHILGBTPPA-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Methoxycarbonylphenyl isothiocyanate (CAS 85070-48-0), with molecular formula C9H7NO2S and molecular weight 193.02 g/mol. IUPAC: methyl 4-isothiocyanatobenzoate.
Chemical Property Profile of 4-Methoxycarbonylphenyl isothiocyanate
Property Insights of 4-Methoxycarbonylphenyl isothiocyanate
The XLogP value of 3.8 indicates that 4-Methoxycarbonylphenyl isothiocyanate 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 4-Methoxycarbonylphenyl isothiocyanate. Following Lipinski's Rule of Five, 4-Methoxycarbonylphenyl isothiocyanate 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 4-Methoxycarbonylphenyl isothiocyanate?
The CAS number of 4-Methoxycarbonylphenyl isothiocyanate is 85070-48-0.
What is the molecular formula of 4-Methoxycarbonylphenyl isothiocyanate?
The molecular formula of 4-Methoxycarbonylphenyl isothiocyanate is C9H7NO2S.
What is the molecular weight of 4-Methoxycarbonylphenyl isothiocyanate?
The molecular weight of 4-Methoxycarbonylphenyl isothiocyanate is 193.02 g/mol.
Where can I buy 4-Methoxycarbonylphenyl isothiocyanate?
You can request a quote for 4-Methoxycarbonylphenyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Methoxycarbonylphenyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 4-Methoxycarbonylphenyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.