溴甲酚紫
TL;DR: 溴甲酚紫 (CAS 115-40-2) is a chemical compound with molecular formula C21H16Br2O5S and molecular weight 537.91 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
溴甲酚紫
2-bromo-4-[3-(3-bromo-4-hydroxy-5-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-6-methylphenol
Also Known As: Bromocresol purple, BROMCRESOL PURPLE, Bromkresolpurpur, Bromocresol Roxo, Purple, Bromcresol
| Molecular Formula | C21H16Br2O5S |
|---|---|
| Molecular Weight | 537.91 g/mol |
| LogP | 5.1 |
| Topological Polar Surface Area | 92.2 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 539.9065 |
| Heavy Atoms | 29 |
| Complexity | 680.0 |
| Melting Point | 241.5 °C |
| Solubility | Soluble in alcohol, dilute alkalies |
Chemical Identifiers
| CAS Number | 115-40-2 |
|---|---|
| SMILES | CC1=CC(=CC(=C1O)Br)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4)C)O)Br |
| InChIKey | ABIUHPWEYMSGSR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 20 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
溴甲酚紫 (CAS 115-40-2), with molecular formula C21H16Br2O5S and molecular weight 537.91 g/mol. IUPAC: 2-bromo-4-[3-(3-bromo-4-hydroxy-5-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-6-methylphenol.
Chemical Property Profile of 溴甲酚紫
Property Insights of 溴甲酚紫
The XLogP value of 5.1 indicates that 溴甲酚紫 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 92.2 Ų falls within the moderate polarity range, balancing permeability and solubility for 溴甲酚紫. Following Lipinski's Rule of Five, 溴甲酚紫 has 2 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 溴甲酚紫?
The CAS number of 溴甲酚紫 is 115-40-2.
What is the molecular formula of 溴甲酚紫?
The molecular formula of 溴甲酚紫 is C21H16Br2O5S.
What is the molecular weight of 溴甲酚紫?
The molecular weight of 溴甲酚紫 is 537.91 g/mol.
Where can I buy 溴甲酚紫?
You can request a quote for 溴甲酚紫 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 溴甲酚紫?
Yes, KEHONG BIO provides custom synthesis services for 溴甲酚紫 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.