1,1,1-Trichloro-2-butanone
TL;DR: 1,1,1-Trichloro-2-butanone (CAS 815-01-0) is a chemical compound with molecular formula C4H5Cl3O and molecular weight 173.94 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,1,1-trichlorobutan-2-one
Also Known As: 1,1,1-Trichloro-2-butanone, 1,1,1-trichlorobutan-2-one, (Trichloromethyl)ethyl ketone, J1.343.885D, RefChem:212941
| Molecular Formula | C4H5Cl3O |
|---|---|
| Molecular Weight | 173.94 g/mol |
| LogP | 2.3357 |
| Topological Polar Surface Area | 17.07 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 1 |
| Exact Mass | 173.9406 |
| Heavy Atoms | 8 |
| Complexity | 93.94677 |
Chemical Identifiers
| CAS Number | 815-01-0 |
|---|---|
| SMILES | CCC(=O)C(Cl)(Cl)Cl |
Product Overview
1,1,1-Trichloro-2-butanone (CAS 815-01-0), with molecular formula C4H5Cl3O and molecular weight 173.94 g/mol. IUPAC: 1,1,1-trichlorobutan-2-one.
Chemical Property Profile of 1,1,1-Trichloro-2-butanone
Property Insights of 1,1,1-Trichloro-2-butanone
The XLogP value of 2.3357 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,1,1-Trichloro-2-butanone. With a topological polar surface area (TPSA) of 17.07 Ų, 1,1,1-Trichloro-2-butanone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,1,1-Trichloro-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 1,1,1-Trichloro-2-butanone?
The CAS number of 1,1,1-Trichloro-2-butanone is 815-01-0.
What is the molecular formula of 1,1,1-Trichloro-2-butanone?
The molecular formula of 1,1,1-Trichloro-2-butanone is C4H5Cl3O.
What is the molecular weight of 1,1,1-Trichloro-2-butanone?
The molecular weight of 1,1,1-Trichloro-2-butanone is 173.94 g/mol.
Where can I buy 1,1,1-Trichloro-2-butanone?
You can request a quote for 1,1,1-Trichloro-2-butanone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,1,1-Trichloro-2-butanone?
Yes, KEHONG BIO provides custom synthesis services for 1,1,1-Trichloro-2-butanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.