8-Phenyloctyl isothiocyanate
TL;DR: 8-Phenyloctyl isothiocyanate (CAS 157469-20-0) is a chemical compound with molecular formula C15H21NS and molecular weight 247.13947 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
8-isothiocyanatooctylbenzene
Also Known As: 8-Phenyloctyl isothiocyanate, 8-isothiocyanatooctylbenzene, (8-Isothiocyanatooctyl)benzene, (8-Isothiocyanatoctyl)benzene, Phenyloctyl isothiocyanate, 8-
Technical Specifications
| Molecular Formula | C15H21NS |
| Molecular Weight | 247.13947 g/mol |
| XLogP | 6.4 |
| Topological Polar Surface Area (TPSA) | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 9 |
| Exact Mass | 247.13947 Da |
| Heavy Atoms | 17 |
| Complexity | 215.0 |
| SMILES | C1=CC=C(C=C1)CCCCCCCCN=C=S |
| InChIKey | ASHKCODNQLPFEF-UHFFFAOYSA-N |
Chemical Property Profile of 8-Phenyloctyl isothiocyanate
Property Insights of 8-Phenyloctyl isothiocyanate
The XLogP value of 6.4 indicates that 8-Phenyloctyl 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, 8-Phenyloctyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 8-Phenyloctyl isothiocyanate has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of 8-Phenyloctyl isothiocyanate?
The CAS number of 8-Phenyloctyl isothiocyanate is 157469-20-0.
What is the molecular formula of 8-Phenyloctyl isothiocyanate?
The molecular formula of 8-Phenyloctyl isothiocyanate is C15H21NS.
What is the molecular weight of 8-Phenyloctyl isothiocyanate?
The molecular weight of 8-Phenyloctyl isothiocyanate is 247.13947 g/mol.
Where can I buy 8-Phenyloctyl isothiocyanate?
You can request a quote for 8-Phenyloctyl isothiocyanate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 8-Phenyloctyl isothiocyanate?
Yes, CoreyChem provides custom synthesis services for 8-Phenyloctyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.