2-Bromo-4-tert-butylphenyl isothiocyanate
TL;DR: 2-Bromo-4-tert-butylphenyl isothiocyanate (CAS 886501-13-9) is a chemical compound with molecular formula C11H12BrNS and molecular weight 268.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-bromo-4-tert-butyl-1-isothiocyanatobenzene
Also Known As: 2-bromo-4-tert-butylphenyl isothiocyanate, 2-bromo-4-tert-butylphenylisothiocyanate, 2-Bromo-4-tertbutylphenyl isothiocyanate, (R)-1-Boc-3-(dimethylamino)pyrrolidine, 2-Bromo-4-(tert-butyl)phenyl Isothiocyanate
| Molecular Formula | C11H12BrNS |
|---|---|
| Molecular Weight | 268.99 g/mol |
| LogP | 4.4809 |
| Topological Polar Surface Area | 12.36 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 268.98737 |
| Heavy Atoms | 14 |
| Complexity | 386.76428 |
Chemical Identifiers
| CAS Number | 886501-13-9 |
|---|---|
| SMILES | CC(C)(C)C1=CC(=C(C=C1)N=C=S)Br |
Product Overview
2-Bromo-4-tert-butylphenyl isothiocyanate (CAS 886501-13-9), with molecular formula C11H12BrNS and molecular weight 268.99 g/mol. IUPAC: 2-bromo-4-tert-butyl-1-isothiocyanatobenzene.
Chemical Property Profile of 2-Bromo-4-tert-butylphenyl isothiocyanate
Property Insights of 2-Bromo-4-tert-butylphenyl isothiocyanate
The XLogP value of 4.4809 indicates that 2-Bromo-4-tert-butylphenyl isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 12.36 Ų, 2-Bromo-4-tert-butylphenyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Bromo-4-tert-butylphenyl 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 2-Bromo-4-tert-butylphenyl isothiocyanate?
The CAS number of 2-Bromo-4-tert-butylphenyl isothiocyanate is 886501-13-9.
What is the molecular formula of 2-Bromo-4-tert-butylphenyl isothiocyanate?
The molecular formula of 2-Bromo-4-tert-butylphenyl isothiocyanate is C11H12BrNS.
What is the molecular weight of 2-Bromo-4-tert-butylphenyl isothiocyanate?
The molecular weight of 2-Bromo-4-tert-butylphenyl isothiocyanate is 268.99 g/mol.
Where can I buy 2-Bromo-4-tert-butylphenyl isothiocyanate?
You can request a quote for 2-Bromo-4-tert-butylphenyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Bromo-4-tert-butylphenyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 2-Bromo-4-tert-butylphenyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.