Butylchloral hydrate
TL;DR: Butylchloral hydrate (CAS 76-40-4) is a chemical compound with molecular formula C4H7Cl3O2 and molecular weight 191.95 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,2,3-trichlorobutane-1,1-diol
Also Known As: BUTYLCHLORAL HYDRATE, 2,2,3-Trichlorobutane-1,1-diol, Butyrchloral hydrate, 2,2,3-TRICHLORO-1,1-BUTANEDIOL, 1,1-Butanediol, 2,2,3-trichloro-
| Molecular Formula | C4H7Cl3O2 |
|---|---|
| Molecular Weight | 191.95 g/mol |
| LogP | 1.2 |
| Topological Polar Surface Area | 40.5 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 191.95116 |
| Heavy Atoms | 9 |
| Complexity | 93.0 |
Chemical Identifiers
| CAS Number | 76-40-4 |
|---|---|
| SMILES | CC(C(C(O)O)(Cl)Cl)Cl |
| InChIKey | QVYLNOUOIXTUGA-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Butylchloral hydrate (CAS 76-40-4), with molecular formula C4H7Cl3O2 and molecular weight 191.95 g/mol. IUPAC: 2,2,3-trichlorobutane-1,1-diol.
Chemical Property Profile of Butylchloral hydrate
Property Insights of Butylchloral hydrate
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Butylchloral hydrate. With a topological polar surface area (TPSA) of 40.5 Ų, Butylchloral hydrate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Butylchloral hydrate has 2 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 Butylchloral hydrate?
The CAS number of Butylchloral hydrate is 76-40-4.
What is the molecular formula of Butylchloral hydrate?
The molecular formula of Butylchloral hydrate is C4H7Cl3O2.
What is the molecular weight of Butylchloral hydrate?
The molecular weight of Butylchloral hydrate is 191.95 g/mol.
Where can I buy Butylchloral hydrate?
You can request a quote for Butylchloral hydrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butylchloral hydrate?
Yes, KEHONG BIO provides custom synthesis services for Butylchloral hydrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.