3-Chloro-2-butanone
TL;DR: 3-Chloro-2-butanone (CAS 4091-39-8) is a chemical compound with molecular formula C4H7ClO and molecular weight 106.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-chlorobutan-2-one
Also Known As: 3-CHLORO-2-BUTANONE, 3-Chlorobutan-2-one, 3-Chlorobutanone, 1-Acetyl-1-chloroethane, 2-Butanone, 3-chloro-
| Molecular Formula | C4H7ClO |
|---|---|
| Molecular Weight | 106.02 g/mol |
| LogP | 1.0 |
| Topological Polar Surface Area | 17.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 1 |
| Exact Mass | 106.01854 |
| Heavy Atoms | 6 |
| Complexity | 60.0 |
Chemical Identifiers
| CAS Number | 4091-39-8 |
|---|---|
| SMILES | CC(C(=O)C)Cl |
| InChIKey | OIMRLHCSLQUXLL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 15 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Chloro-2-butanone (CAS 4091-39-8), with molecular formula C4H7ClO and molecular weight 106.02 g/mol. IUPAC: 3-chlorobutan-2-one.
Chemical Property Profile of 3-Chloro-2-butanone
Property Insights of 3-Chloro-2-butanone
The XLogP value of 1.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Chloro-2-butanone. With a topological polar surface area (TPSA) of 17.1 Ų, 3-Chloro-2-butanone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Chloro-2-butanone 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 3-Chloro-2-butanone?
The CAS number of 3-Chloro-2-butanone is 4091-39-8.
What is the molecular formula of 3-Chloro-2-butanone?
The molecular formula of 3-Chloro-2-butanone is C4H7ClO.
What is the molecular weight of 3-Chloro-2-butanone?
The molecular weight of 3-Chloro-2-butanone is 106.02 g/mol.
Where can I buy 3-Chloro-2-butanone?
You can request a quote for 3-Chloro-2-butanone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Chloro-2-butanone?
Yes, KEHONG BIO provides custom synthesis services for 3-Chloro-2-butanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.