4-Bromo-2-isothiocyanato-1-methoxybenzene
TL;DR: 4-Bromo-2-isothiocyanato-1-methoxybenzene (CAS 597545-16-9) is a chemical compound with molecular formula C8H6BrNOS and molecular weight 242.94 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-bromo-2-isothiocyanato-1-methoxybenzene
Also Known As: 4-bromo-2-isothiocyanato-1-methoxybenzene, 5-Bromo-2-methoxyphenyl Isothiocyanate, 4-bromo-2-isothiocyanato-1-methoxy-benzene, Benzene,4-bromo-2-isothiocyanato-1-methoxy-, BENZENE, 4-BROMO-2-ISOTHIOCYANATO-1-METHOXY-
| Molecular Formula | C8H6BrNOS |
|---|---|
| Molecular Weight | 242.94 g/mol |
| LogP | 3.192 |
| Topological Polar Surface Area | 21.59 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 242.93535 |
| Heavy Atoms | 12 |
| Complexity | 333.82977 |
Chemical Identifiers
| CAS Number | 597545-16-9 |
|---|---|
| SMILES | COC1=C(C=C(C=C1)Br)N=C=S |
Product Overview
4-Bromo-2-isothiocyanato-1-methoxybenzene (CAS 597545-16-9), with molecular formula C8H6BrNOS and molecular weight 242.94 g/mol. IUPAC: 4-bromo-2-isothiocyanato-1-methoxybenzene.
Chemical Property Profile of 4-Bromo-2-isothiocyanato-1-methoxybenzene
Property Insights of 4-Bromo-2-isothiocyanato-1-methoxybenzene
The XLogP value of 3.192 indicates that 4-Bromo-2-isothiocyanato-1-methoxybenzene 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-Bromo-2-isothiocyanato-1-methoxybenzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Bromo-2-isothiocyanato-1-methoxybenzene 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-Bromo-2-isothiocyanato-1-methoxybenzene?
The CAS number of 4-Bromo-2-isothiocyanato-1-methoxybenzene is 597545-16-9.
What is the molecular formula of 4-Bromo-2-isothiocyanato-1-methoxybenzene?
The molecular formula of 4-Bromo-2-isothiocyanato-1-methoxybenzene is C8H6BrNOS.
What is the molecular weight of 4-Bromo-2-isothiocyanato-1-methoxybenzene?
The molecular weight of 4-Bromo-2-isothiocyanato-1-methoxybenzene is 242.94 g/mol.
Where can I buy 4-Bromo-2-isothiocyanato-1-methoxybenzene?
You can request a quote for 4-Bromo-2-isothiocyanato-1-methoxybenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Bromo-2-isothiocyanato-1-methoxybenzene?
Yes, KEHONG BIO provides custom synthesis services for 4-Bromo-2-isothiocyanato-1-methoxybenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.