Methyl 4-chlorobenzoate
TL;DR: Methyl 4-chlorobenzoate (CAS 1126-46-1) is a chemical compound with molecular formula C8H7ClO2 and molecular weight 170.01346 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
methyl 4-chlorobenzoate
Also Known As: Methyl 4-chlorobenzoate, 4-Chlorobenzoic acid methyl ester, METHYL P-CHLOROBENZOATE, Benzoic acid, 4-chloro-, methyl ester, Decitabine Impurity 28
Application Areas
Top 5 of 11 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C8H7ClO2 |
| Molecular Weight | 170.01346 g/mol |
| XLogP | 2.8 |
| Topological Polar Surface Area (TPSA) | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 170.01346 Da |
| Heavy Atoms | 11 |
| Complexity | 139.0 |
| SMILES | COC(=O)C1=CC=C(C=C1)Cl |
| InChIKey | LXNFVVDCCWUUKC-UHFFFAOYSA-N |
Chemical Property Profile of Methyl 4-chlorobenzoate
Property Insights of Methyl 4-chlorobenzoate
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 4-chlorobenzoate. With a topological polar surface area (TPSA) of 26.3 Ų, Methyl 4-chlorobenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 4-chlorobenzoate 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
What is the CAS number of Methyl 4-chlorobenzoate?
The CAS number of Methyl 4-chlorobenzoate is 1126-46-1.
What is the molecular formula of Methyl 4-chlorobenzoate?
The molecular formula of Methyl 4-chlorobenzoate is C8H7ClO2.
What is the molecular weight of Methyl 4-chlorobenzoate?
The molecular weight of Methyl 4-chlorobenzoate is 170.01346 g/mol.
Where can I buy Methyl 4-chlorobenzoate?
You can request a quote for Methyl 4-chlorobenzoate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Methyl 4-chlorobenzoate?
Yes, CoreyChem provides custom synthesis services for Methyl 4-chlorobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.