4-Nitrobenzyl chloride
TL;DR: 4-Nitrobenzyl chloride (CAS 100-14-1) is a chemical compound with molecular formula C7H6ClNO2 and molecular weight 171.00871 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1-(chloromethyl)-4-nitrobenzene
Also Known As: 4-Nitrobenzyl chloride, 1-(Chloromethyl)-4-nitrobenzene, p-Nitrobenzyl chloride, alpha-Chloro-4-nitrotoluene, 4-Nitrobenzylchloride
Application Areas
Top 5 of 19 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C7H6ClNO2 |
| Molecular Weight | 171.00871 g/mol |
| XLogP | 2.5 |
| Topological Polar Surface Area (TPSA) | 45.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 171.00871 Da |
| Heavy Atoms | 11 |
| Complexity | 138.0 |
| Melting Point | 159.8 °F (EPA, 1998) |
| Boiling Point | 230 °C @760 [mm Hg] |
| Density | 1.5647 (NTP, 1992) - Denser than water; will sink |
| Vapor Pressure | 0.05 [mm Hg] @25 °C |
| Refractive Index | Index of refraction: 1.5647 at 62 °C |
| Solubility | Insoluble (NTP, 1992) |
| SMILES | C1=CC(=CC=C1CCl)[N+](=O)[O-] |
| InChIKey | KGCNHWXDPDPSBV-UHFFFAOYSA-N |
Chemical Property Profile of 4-Nitrobenzyl chloride
Property Insights of 4-Nitrobenzyl chloride
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Nitrobenzyl chloride. With a topological polar surface area (TPSA) of 45.8 Ų, 4-Nitrobenzyl chloride exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Nitrobenzyl chloride 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
What is the CAS number of 4-Nitrobenzyl chloride?
The CAS number of 4-Nitrobenzyl chloride is 100-14-1.
What is the molecular formula of 4-Nitrobenzyl chloride?
The molecular formula of 4-Nitrobenzyl chloride is C7H6ClNO2.
What is the molecular weight of 4-Nitrobenzyl chloride?
The molecular weight of 4-Nitrobenzyl chloride is 171.00871 g/mol.
Where can I buy 4-Nitrobenzyl chloride?
You can request a quote for 4-Nitrobenzyl chloride directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 4-Nitrobenzyl chloride?
Yes, CoreyChem provides custom synthesis services for 4-Nitrobenzyl chloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.