1,3,3-Trichlorobutan-2-one
TL;DR: 1,3,3-Trichlorobutan-2-one (CAS 64697-38-7) 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.
1,3,3-trichlorobutan-2-one
Also Known As: 1,3,3-Trichlorobutan-2-one, 1,3,3-Trichloro-2-butanone, EINECS 265-023-2, 2-Butanone,1,3,3-trichloro-, 2-Butanone,1,3,3-trichloro
| Molecular Formula | C4H5Cl3O |
|---|---|
| Molecular Weight | 173.94 g/mol |
| LogP | 1.9881 |
| Topological Polar Surface Area | 17.07 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 2 |
| Exact Mass | 173.9406 |
| Heavy Atoms | 8 |
| Complexity | 93.94677 |
Chemical Identifiers
| CAS Number | 64697-38-7 |
|---|---|
| SMILES | CC(C(=O)CCl)(Cl)Cl |
Product Overview
1,3,3-Trichlorobutan-2-one (CAS 64697-38-7), with molecular formula C4H5Cl3O and molecular weight 173.94 g/mol. IUPAC: 1,3,3-trichlorobutan-2-one.
Chemical Property Profile of 1,3,3-Trichlorobutan-2-one
Property Insights of 1,3,3-Trichlorobutan-2-one
The XLogP value of 1.9881 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,3,3-Trichlorobutan-2-one. With a topological polar surface area (TPSA) of 17.07 Ų, 1,3,3-Trichlorobutan-2-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,3,3-Trichlorobutan-2-one 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 1,3,3-Trichlorobutan-2-one?
The CAS number of 1,3,3-Trichlorobutan-2-one is 64697-38-7.
What is the molecular formula of 1,3,3-Trichlorobutan-2-one?
The molecular formula of 1,3,3-Trichlorobutan-2-one is C4H5Cl3O.
What is the molecular weight of 1,3,3-Trichlorobutan-2-one?
The molecular weight of 1,3,3-Trichlorobutan-2-one is 173.94 g/mol.
Where can I buy 1,3,3-Trichlorobutan-2-one?
You can request a quote for 1,3,3-Trichlorobutan-2-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3,3-Trichlorobutan-2-one?
Yes, KEHONG BIO provides custom synthesis services for 1,3,3-Trichlorobutan-2-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.