3-Chloropropyl benzoate
TL;DR: 3-Chloropropyl benzoate (CAS 942-95-0) is a chemical compound with molecular formula C10H11ClO2 and molecular weight 198.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-chloropropyl benzoate
Also Known As: 3-chloropropyl benzoate, 3-chloropropylbenzoate, 3-chloranylpropyl benzoate, 1-Propanol, 3-chloro-, 1-benzoate, 1-benzoyloxy-3-chloropropane
| Molecular Formula | C10H11ClO2 |
|---|---|
| Molecular Weight | 198.04 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 5 |
| Exact Mass | 198.04475 |
| Heavy Atoms | 13 |
| Complexity | 153.0 |
Chemical Identifiers
| CAS Number | 942-95-0 |
|---|---|
| SMILES | C1=CC=C(C=C1)C(=O)OCCCCl |
| InChIKey | GCKCREURICWFPY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Chloropropyl benzoate (CAS 942-95-0), with molecular formula C10H11ClO2 and molecular weight 198.04 g/mol. IUPAC: 3-chloropropyl benzoate.
Chemical Property Profile of 3-Chloropropyl benzoate
Property Insights of 3-Chloropropyl benzoate
The XLogP value of 3.1 indicates that 3-Chloropropyl benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, 3-Chloropropyl benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Chloropropyl benzoate has 0 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 3-Chloropropyl benzoate?
The CAS number of 3-Chloropropyl benzoate is 942-95-0.
What is the molecular formula of 3-Chloropropyl benzoate?
The molecular formula of 3-Chloropropyl benzoate is C10H11ClO2.
What is the molecular weight of 3-Chloropropyl benzoate?
The molecular weight of 3-Chloropropyl benzoate is 198.04 g/mol.
Where can I buy 3-Chloropropyl benzoate?
You can request a quote for 3-Chloropropyl benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Chloropropyl benzoate?
Yes, KEHONG BIO provides custom synthesis services for 3-Chloropropyl benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.