2-Tert-butylphenyl benzoate
TL;DR: 2-Tert-butylphenyl benzoate (CAS 111422-39-0) is a chemical compound with molecular formula C17H18O2 and molecular weight 254.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2-tert-butylphenyl) benzoate
Also Known As: 2-tert-butylphenyl benzoate, (2-tert-butylphenyl) benzoate, o-tert-butylphenyl benzoate, 2-(tert-butyl)phenyl benzoate, Benzoic acid 2-tert-butylphenyl ester
| Molecular Formula | C17H18O2 |
|---|---|
| Molecular Weight | 254.13 g/mol |
| LogP | 4.5 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 254.13068 |
| Heavy Atoms | 19 |
| Complexity | 297.0 |
Chemical Identifiers
| CAS Number | 111422-39-0 |
|---|---|
| SMILES | CC(C)(C)C1=CC=CC=C1OC(=O)C2=CC=CC=C2 |
| InChIKey | SWTXCFRGFIERJP-UHFFFAOYSA-N |
Product Overview
2-Tert-butylphenyl benzoate (CAS 111422-39-0), with molecular formula C17H18O2 and molecular weight 254.13 g/mol. IUPAC: (2-tert-butylphenyl) benzoate.
Chemical Property Profile of 2-Tert-butylphenyl benzoate
Property Insights of 2-Tert-butylphenyl benzoate
The XLogP value of 4.5 indicates that 2-Tert-butylphenyl benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, 2-Tert-butylphenyl benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Tert-butylphenyl benzoate 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 2-Tert-butylphenyl benzoate?
The CAS number of 2-Tert-butylphenyl benzoate is 111422-39-0.
What is the molecular formula of 2-Tert-butylphenyl benzoate?
The molecular formula of 2-Tert-butylphenyl benzoate is C17H18O2.
What is the molecular weight of 2-Tert-butylphenyl benzoate?
The molecular weight of 2-Tert-butylphenyl benzoate is 254.13 g/mol.
Where can I buy 2-Tert-butylphenyl benzoate?
You can request a quote for 2-Tert-butylphenyl benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Tert-butylphenyl benzoate?
Yes, KEHONG BIO provides custom synthesis services for 2-Tert-butylphenyl benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.