苯并三唑
TL;DR: 苯并三唑 (CAS 95-14-7) is a chemical compound with molecular formula C6H5N3 and molecular weight 119.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
苯并三唑
2H-benzotriazole
Also Known As: 1H-Benzotriazole, Benzotriazole, 2H-Benzotriazole, Azimidobenzene, Benzisotriazole
| Molecular Formula | C6H5N3 |
|---|---|
| Molecular Weight | 119.05 g/mol |
| LogP | 1.0 |
| Topological Polar Surface Area | 41.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 119.04835 |
| Heavy Atoms | 9 |
| Complexity | 92.0 |
| Melting Point | 208 to 100.0 °C |
| Boiling Point | 203.9 °C at 15 mmHg |
| Density | 1.36 g/cu cm at 20 °C |
| Solubility | 1 to 5 mg/mL at 74.7 °F (NTP, 1992) |
| Flash Point | 170 °C (170.0 °C) - closed cup |
| Vapor Pressure | Vapor pressure: <0.01 kPa at 25 °C |
Chemical Identifiers
| CAS Number | 95-14-7 |
|---|---|
| SMILES | C1=CC2=NNN=C2C=C1 |
| InChIKey | QRUDEWIWKLJBPS-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
苯并三唑 (CAS 95-14-7), with molecular formula C6H5N3 and molecular weight 119.05 g/mol. IUPAC: 2H-benzotriazole.
Chemical Property Profile of 苯并三唑
Property Insights of 苯并三唑
The XLogP value of 1.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 苯并三唑. With a topological polar surface area (TPSA) of 41.6 Ų, 苯并三唑 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 苯并三唑 has 1 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 苯并三唑?
The CAS number of 苯并三唑 is 95-14-7.
What is the molecular formula of 苯并三唑?
The molecular formula of 苯并三唑 is C6H5N3.
What is the molecular weight of 苯并三唑?
The molecular weight of 苯并三唑 is 119.05 g/mol.
Where can I buy 苯并三唑?
You can request a quote for 苯并三唑 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 苯并三唑?
Yes, KEHONG BIO provides custom synthesis services for 苯并三唑 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.