3,4-Dichlorobenzyl isothiocyanate
TL;DR: 3,4-Dichlorobenzyl isothiocyanate (CAS 18967-42-5) is a chemical compound with molecular formula C8H5Cl2NS and molecular weight 216.95198 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1,2-dichloro-4-(isothiocyanatomethyl)benzene
Also Known As: 3,4-Dichlorobenzyl isothiocyanate, 1,2-Dichloro-4-(isothiocyanatomethyl)benzene, 3,4-DICHLOROBENZylisoTHIOCYANATE, Benzene, 1,2-dichloro-4-(isothiocyanatomethyl)-, ISOTHIOCYANIC ACID, (3,4-DICHLOROBENZYL) ESTER
Application Areas
Top 5 of 2 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C8H5Cl2NS |
| Molecular Weight | 216.95198 g/mol |
| XLogP | 4.9 |
| Topological Polar Surface Area (TPSA) | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 216.95198 Da |
| Heavy Atoms | 12 |
| Complexity | 191.0 |
| SMILES | C1=CC(=C(C=C1CN=C=S)Cl)Cl |
| InChIKey | DPSSHXWTNIGVMQ-UHFFFAOYSA-N |
Chemical Property Profile of 3,4-Dichlorobenzyl isothiocyanate
Property Insights of 3,4-Dichlorobenzyl isothiocyanate
The XLogP value of 4.9 indicates that 3,4-Dichlorobenzyl 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, 3,4-Dichlorobenzyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,4-Dichlorobenzyl 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
What is the CAS number of 3,4-Dichlorobenzyl isothiocyanate?
The CAS number of 3,4-Dichlorobenzyl isothiocyanate is 18967-42-5.
What is the molecular formula of 3,4-Dichlorobenzyl isothiocyanate?
The molecular formula of 3,4-Dichlorobenzyl isothiocyanate is C8H5Cl2NS.
What is the molecular weight of 3,4-Dichlorobenzyl isothiocyanate?
The molecular weight of 3,4-Dichlorobenzyl isothiocyanate is 216.95198 g/mol.
Where can I buy 3,4-Dichlorobenzyl isothiocyanate?
You can request a quote for 3,4-Dichlorobenzyl isothiocyanate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3,4-Dichlorobenzyl isothiocyanate?
Yes, CoreyChem provides custom synthesis services for 3,4-Dichlorobenzyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.