3,4-Difluorophenyl Isothiocyanate
TL;DR: 3,4-Difluorophenyl Isothiocyanate (CAS 113028-75-4) is a chemical compound with molecular formula C7H3F2NS and molecular weight 171.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,2-difluoro-4-isothiocyanatobenzene
Also Known As: 3,4-Difluorophenyl isothiocyanate, 1,2-difluoro-4-isothiocyanatobenzene, 3,4-difluorophenylisothiocyanate, 2-Iodoindanone, Benzene,1,2-difluoro-4-isothiocyanato-
| Molecular Formula | C7H3F2NS |
|---|---|
| Molecular Weight | 171.00 g/mol |
| LogP | 2.6991 |
| Topological Polar Surface Area | 12.36 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 170.99542 |
| Heavy Atoms | 11 |
| Complexity | 318.21664 |
Chemical Identifiers
| CAS Number | 113028-75-4 |
|---|---|
| SMILES | C1=CC(=C(C=C1N=C=S)F)F |
Product Overview
3,4-Difluorophenyl Isothiocyanate (CAS 113028-75-4), with molecular formula C7H3F2NS and molecular weight 171.00 g/mol. IUPAC: 1,2-difluoro-4-isothiocyanatobenzene.
Chemical Property Profile of 3,4-Difluorophenyl Isothiocyanate
Property Insights of 3,4-Difluorophenyl Isothiocyanate
The XLogP value of 2.6991 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,4-Difluorophenyl Isothiocyanate. With a topological polar surface area (TPSA) of 12.36 Ų, 3,4-Difluorophenyl Isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,4-Difluorophenyl 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 3,4-Difluorophenyl Isothiocyanate?
The CAS number of 3,4-Difluorophenyl Isothiocyanate is 113028-75-4.
What is the molecular formula of 3,4-Difluorophenyl Isothiocyanate?
The molecular formula of 3,4-Difluorophenyl Isothiocyanate is C7H3F2NS.
What is the molecular weight of 3,4-Difluorophenyl Isothiocyanate?
The molecular weight of 3,4-Difluorophenyl Isothiocyanate is 171.00 g/mol.
Where can I buy 3,4-Difluorophenyl Isothiocyanate?
You can request a quote for 3,4-Difluorophenyl Isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,4-Difluorophenyl Isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 3,4-Difluorophenyl Isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.