Methyl Benzoate
TL;DR: Methyl Benzoate (CAS 93-58-3) is a chemical compound with molecular formula C8H8O2 and molecular weight 136.05243 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
苯甲酸甲酯
methyl benzoate
Also Known As: METHYL BENZOATE, Methylbenzoate, Clorius, Niobe oil, benzoic acid methyl ester
Application Areas
Top 5 of 22 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C8H8O2 |
| Molecular Weight | 136.05243 g/mol |
| XLogP | 2.1 |
| Topological Polar Surface Area (TPSA) | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 136.05243 Da |
| Heavy Atoms | 10 |
| Complexity | 114.0 |
| Purity | 99% |
| Melting Point | 10 °F (NTP, 1992) |
| Boiling Point | 388 to 390 °F at 760 mmHg (NTP, 1992) |
| Density | 1.0888 at 68 °F (USCG, 1999) - Denser than water; will sink |
| Flash Point | 181 °F (NTP, 1992) |
| Vapor Pressure | 1 mmHg at 102 °F ; 20 mmHg at 197.2 °F; 760 mmHg at 391.1 °F (NTP, 1992) |
| Refractive Index | Index of refraction: 1.5164 at 20 °C |
| Solubility | less than 1 mg/mL at 72.5 °F (NTP, 1992) |
| SMILES | COC(=O)C1=CC=CC=C1 |
| InChIKey | QPJVMBTYPHYUOC-UHFFFAOYSA-N |
Product Description
Applications: Methyl Benzoate is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. Typical specifications: commercial lots are supplied at 99%. CoreyChem supplies Methyl Benzoate (CAS 93-58-3) with custom synthesis available from milligram to multi-kilogram scale, supported by COA, MSDS, and HPLC/NMR/MS documentation.
Methyl Benzoate is a heterocyclic building block identified by CAS number 93-58-3 and the molecular formula C8H8O2 and a molecular weight of 136.05 g/mol. Physically, the compound has a density of 1.0888 at 68 °F (USCG, 1999) - Denser than water; will sink g/cm³, a solubility: less than 1 mg/mL at 72.5 °F (NTP, 1992). It is also known as METHYL BENZOATE and Methylbenzoate.
CoreyChem provides it with COA documentation, and custom synthesis from milligram to multi-kilogram scales is available on request. Request a quotation with your required quantity and purity for current lead time and pricing.
Safety Information
H302, H361d
Chemical Property Profile of Methyl Benzoate
Property Insights of Methyl Benzoate
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl Benzoate. With a topological polar surface area (TPSA) of 26.3 Ų, Methyl Benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 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
What is the CAS number of Methyl Benzoate?
The CAS number of Methyl Benzoate is 93-58-3.
What is the molecular formula of Methyl Benzoate?
The molecular formula of Methyl Benzoate is C8H8O2.
What is the molecular weight of Methyl Benzoate?
The molecular weight of Methyl Benzoate is 136.05243 g/mol.
What are the applications of Methyl Benzoate?
Methyl Benzoate is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. Typical specifications: commercial lots are supplied at...
Where can I buy Methyl Benzoate?
You can request a quote for Methyl Benzoate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Methyl Benzoate?
Yes, CoreyChem provides custom synthesis services for Methyl Benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.