Benzoic acid, 4-chloro-, 2,2-dimethylpropyl ester
TL;DR: Benzoic acid, 4-chloro-, 2,2-dimethylpropyl ester (CAS 137521-79-0) is a chemical compound with molecular formula C12H15ClO2 and molecular weight 226.07605 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2,2-dimethylpropyl 4-chlorobenzoate
Also Known As: 2,2-dimethylpropyl 4-chlorobenzoate, Neopentyl 4-chlorobenzoate, Neopentyl 4-chlorobenzoate #, Benzoic acid, 4-chloro-, 2,2-dimethylpropyl ester, 4-Chlorobenzoic acid neopentyl ester
Application Areas
Top 5 of 2 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C12H15ClO2 |
| Molecular Weight | 226.07605 g/mol |
| XLogP | 4.3 |
| Topological Polar Surface Area (TPSA) | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 226.07605 Da |
| Heavy Atoms | 15 |
| Complexity | 212.0 |
| SMILES | CC(C)(C)COC(=O)C1=CC=C(C=C1)Cl |
| InChIKey | QTLVTXLJUYHSEO-UHFFFAOYSA-N |
Chemical Property Profile of Benzoic acid, 4-chloro-, 2,2-dimethylpropyl ester
Property Insights of Benzoic acid, 4-chloro-, 2,2-dimethylpropyl ester
The XLogP value of 4.3 indicates that Benzoic acid, 4-chloro-, 2,2-dimethylpropyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Benzoic acid, 4-chloro-, 2,2-dimethylpropyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzoic acid, 4-chloro-, 2,2-dimethylpropyl ester 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 Benzoic acid, 4-chloro-, 2,2-dimethylpropyl ester?
The CAS number of Benzoic acid, 4-chloro-, 2,2-dimethylpropyl ester is 137521-79-0.
What is the molecular formula of Benzoic acid, 4-chloro-, 2,2-dimethylpropyl ester?
The molecular formula of Benzoic acid, 4-chloro-, 2,2-dimethylpropyl ester is C12H15ClO2.
What is the molecular weight of Benzoic acid, 4-chloro-, 2,2-dimethylpropyl ester?
The molecular weight of Benzoic acid, 4-chloro-, 2,2-dimethylpropyl ester is 226.07605 g/mol.
Where can I buy Benzoic acid, 4-chloro-, 2,2-dimethylpropyl ester?
You can request a quote for Benzoic acid, 4-chloro-, 2,2-dimethylpropyl ester directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Benzoic acid, 4-chloro-, 2,2-dimethylpropyl ester?
Yes, CoreyChem provides custom synthesis services for Benzoic acid, 4-chloro-, 2,2-dimethylpropyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.