Α-硝基甲苯
TL;DR: Α-硝基甲苯 (CAS 622-42-4) is a chemical compound with molecular formula C7H7NO2 and molecular weight 137.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
Α-硝基甲苯
nitromethylbenzene
Also Known As: (Nitromethyl)benzene, nitromethylbenzene, Phenylnitromethane, alpha-Nitrotoluene, Nitrophenylmethane
| Molecular Formula | C7H7NO2 |
|---|---|
| Molecular Weight | 137.05 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 45.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 137.04768 |
| Heavy Atoms | 10 |
| Complexity | 113.0 |
Chemical Identifiers
| CAS Number | 622-42-4 |
|---|---|
| SMILES | C1=CC=C(C=C1)C[N+](=O)[O-] |
| InChIKey | VLZLOWPYUQHHCG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 20 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Α-硝基甲苯 (CAS 622-42-4), with molecular formula C7H7NO2 and molecular weight 137.05 g/mol. IUPAC: nitromethylbenzene.
Chemical Property Profile of Α-硝基甲苯
Property Insights of Α-硝基甲苯
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Α-硝基甲苯. With a topological polar surface area (TPSA) of 45.8 Ų, Α-硝基甲苯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Α-硝基甲苯 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 Α-硝基甲苯?
The CAS number of Α-硝基甲苯 is 622-42-4.
What is the molecular formula of Α-硝基甲苯?
The molecular formula of Α-硝基甲苯 is C7H7NO2.
What is the molecular weight of Α-硝基甲苯?
The molecular weight of Α-硝基甲苯 is 137.05 g/mol.
Where can I buy Α-硝基甲苯?
You can request a quote for Α-硝基甲苯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Α-硝基甲苯?
Yes, KEHONG BIO provides custom synthesis services for Α-硝基甲苯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.