Benzyl 3-nitrobenzoate
TL;DR: Benzyl 3-nitrobenzoate (CAS 136322-11-7) is a chemical compound with molecular formula C14H11NO4 and molecular weight 257.06882 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
benzyl 3-nitrobenzoate
Also Known As: Benzyl 3-nitrobenzoate, benzyl m-nitrobenzoate, 3-Nitrobenzoic acid benzyl ester, Benzoic acid, 3-nitro-, phenylmethyl ester, J2.026.990A
Technical Specifications
| Molecular Formula | C14H11NO4 |
| Molecular Weight | 257.06882 g/mol |
| XLogP | 3.8 |
| Topological Polar Surface Area (TPSA) | 72.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 257.06882 Da |
| Heavy Atoms | 19 |
| Complexity | 320.0 |
| SMILES | C1=CC=C(C=C1)COC(=O)C2=CC(=CC=C2)[N+](=O)[O-] |
| InChIKey | QXYKESHEGVTGLH-UHFFFAOYSA-N |
Chemical Property Profile of Benzyl 3-nitrobenzoate
Property Insights of Benzyl 3-nitrobenzoate
The XLogP value of 3.8 indicates that Benzyl 3-nitrobenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 72.1 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzyl 3-nitrobenzoate. Following Lipinski's Rule of Five, Benzyl 3-nitrobenzoate has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Benzyl 3-nitrobenzoate?
The CAS number of Benzyl 3-nitrobenzoate is 136322-11-7.
What is the molecular formula of Benzyl 3-nitrobenzoate?
The molecular formula of Benzyl 3-nitrobenzoate is C14H11NO4.
What is the molecular weight of Benzyl 3-nitrobenzoate?
The molecular weight of Benzyl 3-nitrobenzoate is 257.06882 g/mol.
Where can I buy Benzyl 3-nitrobenzoate?
You can request a quote for Benzyl 3-nitrobenzoate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Benzyl 3-nitrobenzoate?
Yes, CoreyChem provides custom synthesis services for Benzyl 3-nitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.