2-Methylphenyl isothiocyanate
TL;DR: 2-Methylphenyl isothiocyanate (CAS 614-69-7) is a chemical compound with molecular formula C8H7NS and molecular weight 149.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-isothiocyanato-2-methylbenzene
Also Known As: 2-Methylphenyl isothiocyanate, o-Tolyl isothiocyanate, 1-Isothiocyanato-2-methylbenzene, o-tolylisothiocyanate, 2-Tolyl isothiocyanate
| Molecular Formula | C8H7NS |
|---|---|
| Molecular Weight | 149.03 g/mol |
| LogP | 3.7 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 149.02992 |
| Heavy Atoms | 10 |
| Complexity | 149.0 |
Chemical Identifiers
| CAS Number | 614-69-7 |
|---|---|
| SMILES | CC1=CC=CC=C1N=C=S |
| InChIKey | JYKYYPPZLPVIBY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 15 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Methylphenyl isothiocyanate (CAS 614-69-7), with molecular formula C8H7NS and molecular weight 149.03 g/mol. IUPAC: 1-isothiocyanato-2-methylbenzene.
Chemical Property Profile of 2-Methylphenyl isothiocyanate
Property Insights of 2-Methylphenyl isothiocyanate
The XLogP value of 3.7 indicates that 2-Methylphenyl isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.5 Ų, 2-Methylphenyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Methylphenyl isothiocyanate has 0 hydrogen bond donor(s) and 2 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-Methylphenyl isothiocyanate?
The CAS number of 2-Methylphenyl isothiocyanate is 614-69-7.
What is the molecular formula of 2-Methylphenyl isothiocyanate?
The molecular formula of 2-Methylphenyl isothiocyanate is C8H7NS.
What is the molecular weight of 2-Methylphenyl isothiocyanate?
The molecular weight of 2-Methylphenyl isothiocyanate is 149.03 g/mol.
Where can I buy 2-Methylphenyl isothiocyanate?
You can request a quote for 2-Methylphenyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Methylphenyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 2-Methylphenyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.