![6-Isothiocyanatobenzo[a]pyrene structure](/static/products/1528/152832-13-8.webp)
6-Isothiocyanatobenzo[a]pyrene
TL;DR: 6-Isothiocyanatobenzo[a]pyrene (CAS 152832-13-8) is a chemical compound with molecular formula C21H11NS and molecular weight 309.06122 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
6-isothiocyanatobenzo[a]pyrene
Also Known As: 6-isothiocyanatobenzo[a]pyrene, 6-Benzo(a)pyrenyl isothiocyanate, 6-Benzo(a)pyrenylisothiocyanate, 6-BENZO[A]PYRENYLISOTHIOCYANATE, Benzo[a]pyren-6-yl isothiocyanate
Technical Specifications
| Molecular Formula | C21H11NS |
| Molecular Weight | 309.06122 g/mol |
| XLogP | 7.7 |
| Topological Polar Surface Area (TPSA) | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 309.06122 Da |
| Heavy Atoms | 23 |
| Complexity | 510.0 |
| SMILES | C1=CC=C2C(=C1)C3=C4C(=C2N=C=S)C=CC5=CC=CC(=C54)C=C3 |
| InChIKey | ZAZCYCBTCXZZQX-UHFFFAOYSA-N |
Chemical Property Profile of 6-Isothiocyanatobenzo[a]pyrene
Property Insights of 6-Isothiocyanatobenzo[a]pyrene
The XLogP value of 7.7 indicates that 6-Isothiocyanatobenzo[a]pyrene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.5 Ų, 6-Isothiocyanatobenzo[a]pyrene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 6-Isothiocyanatobenzo[a]pyrene 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 6-Isothiocyanatobenzo[a]pyrene?
The CAS number of 6-Isothiocyanatobenzo[a]pyrene is 152832-13-8.
What is the molecular formula of 6-Isothiocyanatobenzo[a]pyrene?
The molecular formula of 6-Isothiocyanatobenzo[a]pyrene is C21H11NS.
What is the molecular weight of 6-Isothiocyanatobenzo[a]pyrene?
The molecular weight of 6-Isothiocyanatobenzo[a]pyrene is 309.06122 g/mol.
Where can I buy 6-Isothiocyanatobenzo[a]pyrene?
You can request a quote for 6-Isothiocyanatobenzo[a]pyrene directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 6-Isothiocyanatobenzo[a]pyrene?
Yes, CoreyChem provides custom synthesis services for 6-Isothiocyanatobenzo[a]pyrene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.