Hexyl 4-bromobenzoate
TL;DR: Hexyl 4-bromobenzoate (CAS 138547-96-3) is a chemical compound with molecular formula C13H17BrO2 and molecular weight 284.0412 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
hexyl 4-bromobenzoate
Also Known As: Hexyl 4-bromobenzoate, Hexyl 4-bromobenzoate #, 4-Bromobenzoic acid, hexyl ester, Benzoic acid, 4-bromo-, hexyl ester, 1-bromo-4-n-hexyloxycarbonylbenzene
Technical Specifications
| Molecular Formula | C13H17BrO2 |
| Molecular Weight | 284.0412 g/mol |
| XLogP | 5.4 |
| Topological Polar Surface Area (TPSA) | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 7 |
| Exact Mass | 284.0412 Da |
| Heavy Atoms | 16 |
| Complexity | 198.0 |
| SMILES | CCCCCCOC(=O)C1=CC=C(C=C1)Br |
| InChIKey | ICSCLXFUGFLYMP-UHFFFAOYSA-N |
Chemical Property Profile of Hexyl 4-bromobenzoate
Property Insights of Hexyl 4-bromobenzoate
The XLogP value of 5.4 indicates that Hexyl 4-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, Hexyl 4-bromobenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Hexyl 4-bromobenzoate has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of Hexyl 4-bromobenzoate?
The CAS number of Hexyl 4-bromobenzoate is 138547-96-3.
What is the molecular formula of Hexyl 4-bromobenzoate?
The molecular formula of Hexyl 4-bromobenzoate is C13H17BrO2.
What is the molecular weight of Hexyl 4-bromobenzoate?
The molecular weight of Hexyl 4-bromobenzoate is 284.0412 g/mol.
Where can I buy Hexyl 4-bromobenzoate?
You can request a quote for Hexyl 4-bromobenzoate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Hexyl 4-bromobenzoate?
Yes, CoreyChem provides custom synthesis services for Hexyl 4-bromobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.