tert-Butyl 3-bromobenzoate
TL;DR: tert-Butyl 3-bromobenzoate (CAS 69038-74-0) is a chemical compound with molecular formula C11H13BrO2 and molecular weight 256.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
tert-butyl 3-bromobenzoate
Also Known As: tert-butyl 3-bromobenzoate, t-Butyl 3-bromobenzoate, TERT-BUTYL-3-BROMOBENZOATE, t-butyl-3-bromobenzoate, TERT-BUTYL3-BROMOBENZOATE
| Molecular Formula | C11H13BrO2 |
|---|---|
| Molecular Weight | 256.01 g/mol |
| LogP | 4.2 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 256.0099 |
| Heavy Atoms | 14 |
| Complexity | 208.0 |
Chemical Identifiers
| CAS Number | 69038-74-0 |
|---|---|
| SMILES | CC(C)(C)OC(=O)C1=CC(=CC=C1)Br |
| InChIKey | NPVLZVSAZXTBSR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
tert-Butyl 3-bromobenzoate (CAS 69038-74-0), with molecular formula C11H13BrO2 and molecular weight 256.01 g/mol. IUPAC: tert-butyl 3-bromobenzoate.
Chemical Property Profile of tert-Butyl 3-bromobenzoate
Property Insights of tert-Butyl 3-bromobenzoate
The XLogP value of 4.2 indicates that tert-Butyl 3-bromobenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, tert-Butyl 3-bromobenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, tert-Butyl 3-bromobenzoate 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 tert-Butyl 3-bromobenzoate?
The CAS number of tert-Butyl 3-bromobenzoate is 69038-74-0.
What is the molecular formula of tert-Butyl 3-bromobenzoate?
The molecular formula of tert-Butyl 3-bromobenzoate is C11H13BrO2.
What is the molecular weight of tert-Butyl 3-bromobenzoate?
The molecular weight of tert-Butyl 3-bromobenzoate is 256.01 g/mol.
Where can I buy tert-Butyl 3-bromobenzoate?
You can request a quote for tert-Butyl 3-bromobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for tert-Butyl 3-bromobenzoate?
Yes, KEHONG BIO provides custom synthesis services for tert-Butyl 3-bromobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.