3,4,5-Trichloronitrobenzene
TL;DR: 3,4,5-Trichloronitrobenzene (CAS 20098-48-0) is a chemical compound with molecular formula C6H2Cl3NO2 and molecular weight 224.92 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,2,3-trichloro-5-nitrobenzene
Also Known As: 3,4,5-Trichloronitrobenzene, 1,2,3-Trichloro-5-nitrobenzene, Benzene, 1,2,3-trichloro-5-nitro-, 5-Nitro-1,2,3-trichlorobenzene, Anagrelide Impurity 15
| Molecular Formula | C6H2Cl3NO2 |
|---|---|
| Molecular Weight | 224.92 g/mol |
| LogP | 3.9 |
| Topological Polar Surface Area | 45.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 224.91512 |
| Heavy Atoms | 12 |
| Complexity | 172.0 |
| Melting Point | 72.5 °C |
| Density | 1.807 |
| Solubility | less than 1 mg/mL at 59 °F (NTP, 1992) |
Chemical Identifiers
| CAS Number | 20098-48-0 |
|---|---|
| SMILES | C1=C(C=C(C(=C1Cl)Cl)Cl)[N+](=O)[O-] |
| InChIKey | HHLCSFGOTLUREE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3,4,5-Trichloronitrobenzene (CAS 20098-48-0), with molecular formula C6H2Cl3NO2 and molecular weight 224.92 g/mol. IUPAC: 1,2,3-trichloro-5-nitrobenzene.
Chemical Property Profile of 3,4,5-Trichloronitrobenzene
Property Insights of 3,4,5-Trichloronitrobenzene
The XLogP value of 3.9 indicates that 3,4,5-Trichloronitrobenzene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 45.8 Ų, 3,4,5-Trichloronitrobenzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,4,5-Trichloronitrobenzene 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 3,4,5-Trichloronitrobenzene?
The CAS number of 3,4,5-Trichloronitrobenzene is 20098-48-0.
What is the molecular formula of 3,4,5-Trichloronitrobenzene?
The molecular formula of 3,4,5-Trichloronitrobenzene is C6H2Cl3NO2.
What is the molecular weight of 3,4,5-Trichloronitrobenzene?
The molecular weight of 3,4,5-Trichloronitrobenzene is 224.92 g/mol.
Where can I buy 3,4,5-Trichloronitrobenzene?
You can request a quote for 3,4,5-Trichloronitrobenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,4,5-Trichloronitrobenzene?
Yes, KEHONG BIO provides custom synthesis services for 3,4,5-Trichloronitrobenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.