5-Bromo-2-butoxybenzonitrile
TL;DR: 5-Bromo-2-butoxybenzonitrile (CAS 71302-98-2) is a chemical compound with molecular formula C11H12BrNO and molecular weight 253.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-bromo-2-butoxybenzonitrile
Also Known As: 5-bromo-2-butoxybenzonitrile, 5-bromo-2-butoxy-benzonitrile, 5-Bromo-2-n-butoxybenzonitrile, 5-bromo-2-butoxybenzenecarbonitrile, ethyl 3-nitro-4-(azepan-1-yl)benzoate
| Molecular Formula | C11H12BrNO |
|---|---|
| Molecular Weight | 253.01 g/mol |
| LogP | 3.49968 |
| Topological Polar Surface Area | 33.02 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 253.01022 |
| Heavy Atoms | 14 |
| Complexity | 343.63104 |
Chemical Identifiers
| CAS Number | 71302-98-2 |
|---|---|
| SMILES | CCCCOC1=C(C=C(C=C1)Br)C#N |
Product Overview
5-Bromo-2-butoxybenzonitrile (CAS 71302-98-2), with molecular formula C11H12BrNO and molecular weight 253.01 g/mol. IUPAC: 5-bromo-2-butoxybenzonitrile.
Chemical Property Profile of 5-Bromo-2-butoxybenzonitrile
Property Insights of 5-Bromo-2-butoxybenzonitrile
The XLogP value of 3.49968 indicates that 5-Bromo-2-butoxybenzonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 33.02 Ų, 5-Bromo-2-butoxybenzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 5-Bromo-2-butoxybenzonitrile 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 5-Bromo-2-butoxybenzonitrile?
The CAS number of 5-Bromo-2-butoxybenzonitrile is 71302-98-2.
What is the molecular formula of 5-Bromo-2-butoxybenzonitrile?
The molecular formula of 5-Bromo-2-butoxybenzonitrile is C11H12BrNO.
What is the molecular weight of 5-Bromo-2-butoxybenzonitrile?
The molecular weight of 5-Bromo-2-butoxybenzonitrile is 253.01 g/mol.
Where can I buy 5-Bromo-2-butoxybenzonitrile?
You can request a quote for 5-Bromo-2-butoxybenzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-Bromo-2-butoxybenzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 5-Bromo-2-butoxybenzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.