3,4-Difluorobenzyl chloride
TL;DR: 3,4-Difluorobenzyl chloride (CAS 698-80-6) is a chemical compound with molecular formula C12H15NO5 and molecular weight 253.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
Also Known As: 3,4-Difluorobenzyl chloride, BAS 05044546, 3-(2-Methoxy-ethyl)-4-oxo-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-6-carboxylic acid, 3-(2-methoxy-ethyl)-4-oxo-10-oxa-3-aza-tricyclo[, 2-(2-Methoxyethyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid
| Molecular Formula | C12H15NO5 |
|---|---|
| Molecular Weight | 253.10 g/mol |
| LogP | -0.5006 |
| Topological Polar Surface Area | 76.07 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 253.09502 |
| Heavy Atoms | 18 |
| Complexity | 434.18372 |
Chemical Identifiers
| CAS Number | 698-80-6 |
|---|---|
| SMILES | COCCN1CC23C=CC(O2)C(C3C1=O)C(=O)O |
Product Overview
3,4-Difluorobenzyl chloride (CAS 698-80-6), with molecular formula C12H15NO5 and molecular weight 253.10 g/mol. IUPAC: 3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.
Chemical Property Profile of 3,4-Difluorobenzyl chloride
Property Insights of 3,4-Difluorobenzyl chloride
The XLogP value of -0.5006 indicates that 3,4-Difluorobenzyl chloride is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 76.07 Ų falls within the moderate polarity range, balancing permeability and solubility for 3,4-Difluorobenzyl chloride. Following Lipinski's Rule of Five, 3,4-Difluorobenzyl chloride has 1 hydrogen bond donor(s) and 4 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 3,4-Difluorobenzyl chloride?
The CAS number of 3,4-Difluorobenzyl chloride is 698-80-6.
What is the molecular formula of 3,4-Difluorobenzyl chloride?
The molecular formula of 3,4-Difluorobenzyl chloride is C12H15NO5.
What is the molecular weight of 3,4-Difluorobenzyl chloride?
The molecular weight of 3,4-Difluorobenzyl chloride is 253.10 g/mol.
Where can I buy 3,4-Difluorobenzyl chloride?
You can request a quote for 3,4-Difluorobenzyl chloride directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,4-Difluorobenzyl chloride?
Yes, KEHONG BIO provides custom synthesis services for 3,4-Difluorobenzyl chloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.