Benzene, 1-ethynyl-3-nitro-
TL;DR: Benzene, 1-ethynyl-3-nitro- (CAS 3034-94-4) is a chemical compound with molecular formula C8H5NO2 and molecular weight 147.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-ethynyl-3-nitrobenzene
Also Known As: 3-Nitrophenylacetylene, 1-Ethynyl-3-nitrobenzene, Benzene, 1-ethynyl-3-nitro-, 3-Nitrophenylethyne, m-nitrophenylacetylene
| Molecular Formula | C8H5NO2 |
|---|---|
| Molecular Weight | 147.03 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 45.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 147.03203 |
| Heavy Atoms | 11 |
| Complexity | 198.0 |
Chemical Identifiers
| CAS Number | 3034-94-4 |
|---|---|
| SMILES | C#CC1=CC(=CC=C1)[N+](=O)[O-] |
| InChIKey | JOUOQPWPDONKKS-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzene, 1-ethynyl-3-nitro- (CAS 3034-94-4), with molecular formula C8H5NO2 and molecular weight 147.03 g/mol. IUPAC: 1-ethynyl-3-nitrobenzene.
Chemical Property Profile of Benzene, 1-ethynyl-3-nitro-
Property Insights of Benzene, 1-ethynyl-3-nitro-
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzene, 1-ethynyl-3-nitro-. With a topological polar surface area (TPSA) of 45.8 Ų, Benzene, 1-ethynyl-3-nitro- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzene, 1-ethynyl-3-nitro- 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 Benzene, 1-ethynyl-3-nitro-?
The CAS number of Benzene, 1-ethynyl-3-nitro- is 3034-94-4.
What is the molecular formula of Benzene, 1-ethynyl-3-nitro-?
The molecular formula of Benzene, 1-ethynyl-3-nitro- is C8H5NO2.
What is the molecular weight of Benzene, 1-ethynyl-3-nitro-?
The molecular weight of Benzene, 1-ethynyl-3-nitro- is 147.03 g/mol.
Where can I buy Benzene, 1-ethynyl-3-nitro-?
You can request a quote for Benzene, 1-ethynyl-3-nitro- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzene, 1-ethynyl-3-nitro-?
Yes, KEHONG BIO provides custom synthesis services for Benzene, 1-ethynyl-3-nitro- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.