苯甲酸甲酯
TL;DR: 苯甲酸甲酯 (CAS 93-58-3) is a chemical compound with molecular formula C8H8O2 and molecular weight 136.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
苯甲酸甲酯
methyl benzoate
Also Known As: METHYL BENZOATE, Methylbenzoate, Clorius, Niobe oil, benzoic acid methyl ester
| Molecular Formula | C8H8O2 |
|---|---|
| Molecular Weight | 136.05 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 136.05243 |
| Heavy Atoms | 10 |
| Complexity | 114.0 |
| Melting Point | -12.2 °C |
| Boiling Point | 388 to 198.9 °C at 760 mmHg |
| Density | 1.0888 at 20.0 °C |
| Solubility | less than 1 mg/mL at 72.5 °F (NTP, 1992) |
| Flash Point | 82.8 °C |
| Vapor Pressure | 1 mmHg at 38.9 °C ; 20 mmHg at 91.8 °C; 760 mmHg at 199.5 °C |
| Refractive Index | 1.5164 at 20 °C |
| GHS Signal | Warning |
| H-Statements | H302, H361d |
Chemical Identifiers
| CAS Number | 93-58-3 |
|---|---|
| SMILES | COC(=O)C1=CC=CC=C1 |
| InChIKey | QPJVMBTYPHYUOC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
苯甲酸甲酯 (CAS 93-58-3), with molecular formula C8H8O2 and molecular weight 136.05 g/mol. IUPAC: methyl benzoate.
Chemical Property Profile of 苯甲酸甲酯
Property Insights of 苯甲酸甲酯
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 苯甲酸甲酯. With a topological polar surface area (TPSA) of 26.3 Ų, 苯甲酸甲酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 苯甲酸甲酯 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
Frequently Asked Questions
What is the CAS number of 苯甲酸甲酯?
The CAS number of 苯甲酸甲酯 is 93-58-3.
What is the molecular formula of 苯甲酸甲酯?
The molecular formula of 苯甲酸甲酯 is C8H8O2.
What is the molecular weight of 苯甲酸甲酯?
The molecular weight of 苯甲酸甲酯 is 136.05 g/mol.
Where can I buy 苯甲酸甲酯?
You can request a quote for 苯甲酸甲酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 苯甲酸甲酯?
Yes, KEHONG BIO provides custom synthesis services for 苯甲酸甲酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.