三氯丙氰醇
TL;DR: 三氯丙氰醇 (CAS 513-96-2) is a chemical compound with molecular formula C3H2Cl3NO and molecular weight 172.92 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
三氯丙氰醇
3,3,3-trichloro-2-hydroxypropanenitrile
Also Known As: Chloral cyanohydrin, Chlorocyanohydrin, Chloral hydrocyanide, Trichlorolactonitrile, 3,3,3-Trichlorolactonitrile
| Molecular Formula | C3H2Cl3NO |
|---|---|
| Molecular Weight | 172.92 g/mol |
| LogP | 1.2 |
| Topological Polar Surface Area | 44.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 172.9202 |
| Heavy Atoms | 8 |
| Complexity | 120.0 |
Chemical Identifiers
| CAS Number | 513-96-2 |
|---|---|
| SMILES | C(#N)C(C(Cl)(Cl)Cl)O |
| InChIKey | UFVLRHXFRXZBHS-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
三氯丙氰醇 (CAS 513-96-2), with molecular formula C3H2Cl3NO and molecular weight 172.92 g/mol. IUPAC: 3,3,3-trichloro-2-hydroxypropanenitrile.
Chemical Property Profile of 三氯丙氰醇
Property Insights of 三氯丙氰醇
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 三氯丙氰醇. With a topological polar surface area (TPSA) of 44.0 Ų, 三氯丙氰醇 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 三氯丙氰醇 has 1 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 三氯丙氰醇?
The CAS number of 三氯丙氰醇 is 513-96-2.
What is the molecular formula of 三氯丙氰醇?
The molecular formula of 三氯丙氰醇 is C3H2Cl3NO.
What is the molecular weight of 三氯丙氰醇?
The molecular weight of 三氯丙氰醇 is 172.92 g/mol.
Where can I buy 三氯丙氰醇?
You can request a quote for 三氯丙氰醇 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 三氯丙氰醇?
Yes, KEHONG BIO provides custom synthesis services for 三氯丙氰醇 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.