4-Chlorobenzalpinacolone
TL;DR: 4-Chlorobenzalpinacolone (CAS 41564-62-9) is a chemical compound with molecular formula C13H15ClO and molecular weight 222.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-1-(4-chlorophenyl)-4,4-dimethylpent-1-en-3-one
Also Known As: 4-Chlorobenzalpinacolone, 1-(4-chlorophenyl)-4,4-dimethylpent-1-en-3-one, (E)-Pent-2-en-1-al, 4-Chlorostyryl tert-butyl ketone, Tox21_302525
| Molecular Formula | C13H15ClO |
|---|---|
| Molecular Weight | 222.08 g/mol |
| LogP | 3.9684 |
| Topological Polar Surface Area | 17.07 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 2 |
| Exact Mass | 222.08115 |
| Heavy Atoms | 15 |
| Complexity | 368.51758 |
Chemical Identifiers
| CAS Number | 41564-62-9 |
|---|---|
| SMILES | CC(C)(C)C(=O)/C=C/C1=CC=C(C=C1)Cl |
Product Overview
4-Chlorobenzalpinacolone (CAS 41564-62-9), with molecular formula C13H15ClO and molecular weight 222.08 g/mol. IUPAC: (E)-1-(4-chlorophenyl)-4,4-dimethylpent-1-en-3-one.
Chemical Property Profile of 4-Chlorobenzalpinacolone
Property Insights of 4-Chlorobenzalpinacolone
The XLogP value of 3.9684 indicates that 4-Chlorobenzalpinacolone is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 17.07 Ų, 4-Chlorobenzalpinacolone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Chlorobenzalpinacolone has 0 hydrogen bond donor(s) and 1 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 4-Chlorobenzalpinacolone?
The CAS number of 4-Chlorobenzalpinacolone is 41564-62-9.
What is the molecular formula of 4-Chlorobenzalpinacolone?
The molecular formula of 4-Chlorobenzalpinacolone is C13H15ClO.
What is the molecular weight of 4-Chlorobenzalpinacolone?
The molecular weight of 4-Chlorobenzalpinacolone is 222.08 g/mol.
Where can I buy 4-Chlorobenzalpinacolone?
You can request a quote for 4-Chlorobenzalpinacolone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Chlorobenzalpinacolone?
Yes, KEHONG BIO provides custom synthesis services for 4-Chlorobenzalpinacolone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.