4-Butoxyphenylisothiocyanate
TL;DR: 4-Butoxyphenylisothiocyanate (CAS 3460-50-2) is a chemical compound with molecular formula C11H13NOS and molecular weight 207.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-butoxy-4-isothiocyanatobenzene
Also Known As: 4-Butoxyphenylisothiocyanate, 1-butoxy-4-isothiocyanatobenzene, 1-butoxy-4-isothiocyanato-benzene, p-butoxyphenyl isothiocyanate, 4-N-Butoxyphenyl Isocyanate
| Molecular Formula | C11H13NOS |
|---|---|
| Molecular Weight | 207.07 g/mol |
| LogP | 3.5998 |
| Topological Polar Surface Area | 21.59 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 207.0718 |
| Heavy Atoms | 14 |
| Complexity | 314.56433 |
Chemical Identifiers
| CAS Number | 3460-50-2 |
|---|---|
| SMILES | CCCCOC1=CC=C(C=C1)N=C=S |
Product Overview
4-Butoxyphenylisothiocyanate (CAS 3460-50-2), with molecular formula C11H13NOS and molecular weight 207.07 g/mol. IUPAC: 1-butoxy-4-isothiocyanatobenzene.
Chemical Property Profile of 4-Butoxyphenylisothiocyanate
Property Insights of 4-Butoxyphenylisothiocyanate
The XLogP value of 3.5998 indicates that 4-Butoxyphenylisothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 21.59 Ų, 4-Butoxyphenylisothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Butoxyphenylisothiocyanate 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 4-Butoxyphenylisothiocyanate?
The CAS number of 4-Butoxyphenylisothiocyanate is 3460-50-2.
What is the molecular formula of 4-Butoxyphenylisothiocyanate?
The molecular formula of 4-Butoxyphenylisothiocyanate is C11H13NOS.
What is the molecular weight of 4-Butoxyphenylisothiocyanate?
The molecular weight of 4-Butoxyphenylisothiocyanate is 207.07 g/mol.
Where can I buy 4-Butoxyphenylisothiocyanate?
You can request a quote for 4-Butoxyphenylisothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Butoxyphenylisothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 4-Butoxyphenylisothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.