2-Cyanophenyl isothiocyanate
TL;DR: 2-Cyanophenyl isothiocyanate (CAS 273221-77-5) is a chemical compound with molecular formula C8H4N2S and molecular weight 160.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-isothiocyanatobenzonitrile
Also Known As: 2-Cyanophenyl isothiocyanate, 2-Isothiocyanatobenzonitrile, 2-Cyanophenylisothiocyanate, Phenyl carbamate, Benzonitrile,2-isothiocyanato-
| Molecular Formula | C8H4N2S |
|---|---|
| Molecular Weight | 160.01 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 68.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 160.00952 |
| Heavy Atoms | 11 |
| Complexity | 221.0 |
Chemical Identifiers
| CAS Number | 273221-77-5 |
|---|---|
| SMILES | C1=CC=C(C(=C1)C#N)N=C=S |
| InChIKey | GDHYPPBFBJXNRE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Cyanophenyl isothiocyanate (CAS 273221-77-5), with molecular formula C8H4N2S and molecular weight 160.01 g/mol. IUPAC: 2-isothiocyanatobenzonitrile.
Chemical Property Profile of 2-Cyanophenyl isothiocyanate
Property Insights of 2-Cyanophenyl isothiocyanate
The XLogP value of 3.0 indicates that 2-Cyanophenyl isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 68.2 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Cyanophenyl isothiocyanate. Following Lipinski's Rule of Five, 2-Cyanophenyl isothiocyanate has 0 hydrogen bond donor(s) and 3 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 2-Cyanophenyl isothiocyanate?
The CAS number of 2-Cyanophenyl isothiocyanate is 273221-77-5.
What is the molecular formula of 2-Cyanophenyl isothiocyanate?
The molecular formula of 2-Cyanophenyl isothiocyanate is C8H4N2S.
What is the molecular weight of 2-Cyanophenyl isothiocyanate?
The molecular weight of 2-Cyanophenyl isothiocyanate is 160.01 g/mol.
Where can I buy 2-Cyanophenyl isothiocyanate?
You can request a quote for 2-Cyanophenyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Cyanophenyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 2-Cyanophenyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.