HuagongsheHuagongshe Chemistry Print Report · For research reference only
4-Benzyloxyaniline
AKOS B020052 · AKOS BBB/085 · ASISCHEM C15385 · 4-BENZLOXYANILINE · p-Benzyloxyaniline · p-benzyloxy-anilin · 4-Benzyloxyanaline · 4-Benzyloxyaniline
Identifiers & Physical Properties
| CAS No. | 6373-46-2 |
|---|---|
| Molecular formula | C13H13NO |
| Average molar mass | 199.25 g/mol |
| Monoisotopic mass | 199.09971404 g/mol |
| SMILES | Nc1ccc(OCc2ccccc2)cc1 |
| InChIKey | FIIDVVUUWRJXLF-UHFFFAOYSA-N |
| PubChem CID | 22860 |
| ChEMBL | CHEMBL1351571 |
| EC No. | 228-917-3 |
| DTXSID | DTXSID00213153 |
Chemical & Physical Properties
| XLogP | 3.1 |
|---|---|
| Topological polar surface area | 35.3 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 3 |
| Heavy atoms | 15 |
| Formal charge | 0 |
| Complexity | 169 |
| LogP (partition coefficient) | 2.2 |
| Melting point | 54-55 °C |
| Boiling point | 161-164 °C(Press: 0.25 Torr) |
| Density | 1.129±0.06 g/cm3(Predicted) |
| Storage conditions | Keep in dark place,Inert atmosphere,Room temperature |
| Physical state | powder to crystal |
| pKa (acidity coefficient) | 5.17±0.10(Predicted) |
| Color | White to Gray to Brown |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319 |
| GHS precautionary statements | P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 26-36/37/39 |
| Hazard class | IRRITANT |
| Customs code | 29214200 |
Safety & Regulations
| GHS classification | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Customs code | 29214200 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 26-36/37/39 |
| Hazard class | IRRITANT |
| GHS hazard statements | H315-H319 |
| GHS precautionary statements | P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 |
Applications & Uses
Uses
4-Benzyloxyaniline is an intermediate in the synthesis of Acetaminophen-d3, the labeled analogue of Acetaminophen (A161220), an analgesic; antipyretic (1,2). It can be used to prepare N-(4-phenoxyphenyl)benzenesulfonamide derivatives that may be antagonists for the nonsteroidal progesterone receptor (3).