alpha-Chloro-m-nitrotoluene
TL;DR: alpha-Chloro-m-nitrotoluene (CAS 619-23-8) is a chemical compound with molecular formula C7H6ClNO2 and molecular weight 171.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(chloromethyl)-3-nitrobenzene
Also Known As: 3-Nitrobenzyl chloride, 1-(Chloromethyl)-3-nitrobenzene, m-Nitrobenzyl chloride, 3-nitrobenzylchloride, alpha-Chloro-3-nitrotoluene
| Molecular Formula | C7H6ClNO2 |
|---|---|
| Molecular Weight | 171.01 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 45.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 171.00871 |
| Heavy Atoms | 11 |
| Complexity | 146.0 |
| Melting Point | 113 to 47.2 °C |
| Boiling Point | 343 to 182.8 °C at 30-35 mmHg |
| Solubility | less than 1 mg/mL at 72 °F (NTP, 1992) |
| Refractive Index | 1.5577 @ 62 °C |
Chemical Identifiers
| CAS Number | 619-23-8 |
|---|---|
| SMILES | C1=CC(=CC(=C1)[N+](=O)[O-])CCl |
| InChIKey | APGGSERFJKEWFG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 15 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
alpha-Chloro-m-nitrotoluene (CAS 619-23-8), with molecular formula C7H6ClNO2 and molecular weight 171.01 g/mol. IUPAC: 1-(chloromethyl)-3-nitrobenzene.
Chemical Property Profile of alpha-Chloro-m-nitrotoluene
Property Insights of alpha-Chloro-m-nitrotoluene
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for alpha-Chloro-m-nitrotoluene. With a topological polar surface area (TPSA) of 45.8 Ų, alpha-Chloro-m-nitrotoluene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, alpha-Chloro-m-nitrotoluene 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 alpha-Chloro-m-nitrotoluene?
The CAS number of alpha-Chloro-m-nitrotoluene is 619-23-8.
What is the molecular formula of alpha-Chloro-m-nitrotoluene?
The molecular formula of alpha-Chloro-m-nitrotoluene is C7H6ClNO2.
What is the molecular weight of alpha-Chloro-m-nitrotoluene?
The molecular weight of alpha-Chloro-m-nitrotoluene is 171.01 g/mol.
Where can I buy alpha-Chloro-m-nitrotoluene?
You can request a quote for alpha-Chloro-m-nitrotoluene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for alpha-Chloro-m-nitrotoluene?
Yes, KEHONG BIO provides custom synthesis services for alpha-Chloro-m-nitrotoluene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.