1,2-Propanediol, 3-chloro-, 1-benzoate
TL;DR: 1,2-Propanediol, 3-chloro-, 1-benzoate (CAS 3477-94-9) is a chemical compound with molecular formula C10H11ClO3 and molecular weight 214.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3-chloro-2-hydroxypropyl) benzoate
Also Known As: 1-Benzoyloxy-3-chloropropan-2-ol, 3-chloro-2-hydroxypropyl benzoate, 3-Chloro-1,2-propanediol 1-benzoate, 1-benzoyloxy-3-chloro-2-propanol, 3-Chloro-1,2-propanediol-1-benzoate
| Molecular Formula | C10H11ClO3 |
|---|---|
| Molecular Weight | 214.04 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 46.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 214.03967 |
| Heavy Atoms | 14 |
| Complexity | 178.0 |
Chemical Identifiers
| CAS Number | 3477-94-9 |
|---|---|
| SMILES | C1=CC=C(C=C1)C(=O)OCC(CCl)O |
| InChIKey | SOEGKTCFKODFPT-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,2-Propanediol, 3-chloro-, 1-benzoate (CAS 3477-94-9), with molecular formula C10H11ClO3 and molecular weight 214.04 g/mol. IUPAC: (3-chloro-2-hydroxypropyl) benzoate.
Chemical Property Profile of 1,2-Propanediol, 3-chloro-, 1-benzoate
Property Insights of 1,2-Propanediol, 3-chloro-, 1-benzoate
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,2-Propanediol, 3-chloro-, 1-benzoate. With a topological polar surface area (TPSA) of 46.5 Ų, 1,2-Propanediol, 3-chloro-, 1-benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,2-Propanediol, 3-chloro-, 1-benzoate has 1 hydrogen bond donor(s) and 3 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 1,2-Propanediol, 3-chloro-, 1-benzoate?
The CAS number of 1,2-Propanediol, 3-chloro-, 1-benzoate is 3477-94-9.
What is the molecular formula of 1,2-Propanediol, 3-chloro-, 1-benzoate?
The molecular formula of 1,2-Propanediol, 3-chloro-, 1-benzoate is C10H11ClO3.
What is the molecular weight of 1,2-Propanediol, 3-chloro-, 1-benzoate?
The molecular weight of 1,2-Propanediol, 3-chloro-, 1-benzoate is 214.04 g/mol.
Where can I buy 1,2-Propanediol, 3-chloro-, 1-benzoate?
You can request a quote for 1,2-Propanediol, 3-chloro-, 1-benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,2-Propanediol, 3-chloro-, 1-benzoate?
Yes, KEHONG BIO provides custom synthesis services for 1,2-Propanediol, 3-chloro-, 1-benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.