Tert-Butyl nitrite
TL;DR: Tert-Butyl nitrite (CAS 540-80-7) is a chemical compound with molecular formula C4H9NO2 and molecular weight 103.06333 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
tert-butyl nitrite
Also Known As: tert-Butyl nitrite, t-Butyl nitrite, 1,1-Dimethylethyl nitrite, tert-butylnitrite, t-butylnitrite
Application Areas
Top 5 of 21 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C4H9NO2 |
| Molecular Weight | 103.06333 g/mol |
| XLogP | 1.0 |
| Topological Polar Surface Area (TPSA) | 38.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 103.06333 Da |
| Heavy Atoms | 7 |
| Complexity | 64.0 |
| SMILES | CC(C)(C)ON=O |
| InChIKey | IOGXOCVLYRDXLW-UHFFFAOYSA-N |
Product Description
Applications: Tert-Butyl nitrite is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and custom-synthesis project (mg to ton scale), with full analytical documentation (COA, MSDS, HPLC, NMR, MS).
Tert-Butyl nitrite is a heterocyclic building block identified by CAS number 540-80-7 and the molecular formula C4H9NO2 and a molecular weight of 103.06 g/mol. Synonyms include tert-Butyl nitrite and t-Butyl nitrite.
Custom synthesis and full analytical documentation (COA/MSDS) are available from CoreyChem. Request a quotation with your required quantity and purity for current lead time and pricing.
Chemical Property Profile of Tert-Butyl nitrite
Property Insights of Tert-Butyl nitrite
The XLogP value of 1.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Tert-Butyl nitrite. With a topological polar surface area (TPSA) of 38.7 Ų, Tert-Butyl nitrite exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Tert-Butyl nitrite has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Tert-Butyl nitrite?
The CAS number of Tert-Butyl nitrite is 540-80-7.
What is the molecular formula of Tert-Butyl nitrite?
The molecular formula of Tert-Butyl nitrite is C4H9NO2.
What is the molecular weight of Tert-Butyl nitrite?
The molecular weight of Tert-Butyl nitrite is 103.06333 g/mol.
What are the applications of Tert-Butyl nitrite?
Tert-Butyl nitrite is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and...
Where can I buy Tert-Butyl nitrite?
You can request a quote for Tert-Butyl nitrite directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Tert-Butyl nitrite?
Yes, CoreyChem provides custom synthesis services for Tert-Butyl nitrite and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.