HuagongsheHuagongshe Chemistry Print Report · For research reference only
N-Benzylglycine ethyl ester
ethyl benzylglycinate · ETHYL 2-(BENZYLAMINO)ACETATE · Ethyl N-benzylglycinate · AKOS 229 · C11H15NO2 · BZL-GLY-OET · N-BZL-GLY-OET · N-Bzl-Gly-Oet-OH
Identifiers & Physical Properties
| CAS No. | 6436-90-4 |
|---|---|
| Molecular formula | C11H15NO2 |
| Average molar mass | 193.24 g/mol |
| Monoisotopic mass | 193.11027872 g/mol |
| SMILES | CCOC(=O)CNCc1ccccc1 |
| InChIKey | ULOLIZHBYWAICY-UHFFFAOYSA-N |
| PubChem CID | 80908 |
| EC No. | 229-218-6 |
| DTXSID | DTXSID90214578 |
Chemical & Physical Properties
| XLogP | 1.6 |
|---|---|
| Topological polar surface area | 38.3 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 6 |
| Heavy atoms | 14 |
| Formal charge | 0 |
| Complexity | 165 |
| Chemical classes | Nitrogen Compounds -> Other Aromatics (Nitrogen) |
| SpringerMaterials Properties | Optical coefficient |
| Physical Description | Colorless or yellow liquid[Alfa Aesar MSDS] |
| Boiling point | 140-142 °C/10 mmHg (lit.) |
| Density | 1.031 g/mL at 25 °C (lit.) |
| Refractive index | n20/D 1.506(lit.) |
| Flash point | >230 °F |
| Storage conditions | 2-8°C |
| Physical state | Liquid |
| pKa (acidity coefficient) | 6.84±0.20(Predicted) |
| Color | Clear colorless to light yellow |
| Solubility | Not miscible or difficult to mix in water. |
| BRN | 2104816 |
| InChI | InChI=1S/C11H15NO2/c1-2-14-11(13)9-12-8-10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3 |
| InChIKey | ULOLIZHBYWAICY-UHFFFAOYSA-N |
| SMILES | C(OCC)(=O)CNCC1=CC=CC=C1 |
| CAS DataBase Reference | 6436-90-4(CAS DataBase Reference) |
| NIST Chemistry Reference | N-Benzylglycine ethyl ester(6436-90-4) |
| UNSPSC Code | 12352209 |
| NACRES | NA.22 |
| GHS pictogram | GHS05 |
| Signal word | Danger |
| GHS hazard statements | H314 |
| GHS precautionary statements | P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501 |
| Hazard symbols | C,Xi,Xn |
| Risk statements (R) | 34-36/37/38-20/21/22 |
| Safety statements (S) | 23-24/25-45-36/37/39-26-36 |
| UN transport number | UN2735 |
| Water hazard class (WGK) | 3 |
| Customs code | 29224999 |
Safety & Regulations
| GHS classification | DangerH314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 4 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazards summary | May cause irritation[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Skin Corr. 1B (100%) |
| Water hazard class (WGK) | 3 |
| UN transport number | UN2735 |
| Customs code | 29224999 |
| Risk statements (R) | 34-36/37/38-20/21/22 |
| Signal word | Danger |
| GHS pictogram | GHS05 |
| Hazard symbols | C,Xi,Xn |
| Safety statements (S) | 23-24/25-45-36/37/39-26-36 |
| GHS hazard statements | H314 |
| GHS precautionary statements | P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501 |
Applications & Uses
Uses
N-Benzylglycine ethyl ester is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff field.