4-(Chloromethyl)benzoylformate
TL;DR: 4-(Chloromethyl)benzoylformate (CAS 114996-73-5) is a chemical compound with molecular formula C9H7ClO3 and molecular weight 198.00838 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-[4-(chloromethyl)phenyl]-2-oxoacetic acid
Also Known As: Clmebf, 4-(Chloromethyl)benzoylformate, 2-[4-(chloromethyl)phenyl]-2-oxoacetic acid, 2-[4-(chloromethyl)phenyl]-2-oxoacetate, Benzeneacetic acid, 4-(chloromethyl)-alpha-oxo-
Technical Specifications
| Molecular Formula | C9H7ClO3 |
| Molecular Weight | 198.00838 g/mol |
| XLogP | 1.7 |
| Topological Polar Surface Area (TPSA) | 54.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 198.00838 Da |
| Heavy Atoms | 13 |
| Complexity | 207.0 |
| SMILES | C1=CC(=CC=C1CCl)C(=O)C(=O)O |
| InChIKey | PTGQUDJBQDECBL-UHFFFAOYSA-N |
Chemical Property Profile of 4-(Chloromethyl)benzoylformate
Property Insights of 4-(Chloromethyl)benzoylformate
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(Chloromethyl)benzoylformate. With a topological polar surface area (TPSA) of 54.4 Ų, 4-(Chloromethyl)benzoylformate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(Chloromethyl)benzoylformate 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
What is the CAS number of 4-(Chloromethyl)benzoylformate?
The CAS number of 4-(Chloromethyl)benzoylformate is 114996-73-5.
What is the molecular formula of 4-(Chloromethyl)benzoylformate?
The molecular formula of 4-(Chloromethyl)benzoylformate is C9H7ClO3.
What is the molecular weight of 4-(Chloromethyl)benzoylformate?
The molecular weight of 4-(Chloromethyl)benzoylformate is 198.00838 g/mol.
Where can I buy 4-(Chloromethyl)benzoylformate?
You can request a quote for 4-(Chloromethyl)benzoylformate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 4-(Chloromethyl)benzoylformate?
Yes, CoreyChem provides custom synthesis services for 4-(Chloromethyl)benzoylformate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.