HuagongsheHuagongshe Chemistry Print Report · For research reference only
3-Aminobenzyl alcohol
3-AMINOBENZYL ALCOHOL · CHEMPER 4012010 · m-amino-benzylalcoho · 3-Aminobenzyl alcoho · Benzocaine impurity F · 3-amniobenzyl alcohol · M-AMINOBENZYL ALCOHOL · M-AMINOPHENYLCARBINOL
Identifiers & Physical Properties
| CAS No. | 1877-77-6 |
|---|---|
| Molecular formula | C7H9NO |
| Average molar mass | 123.15 g/mol |
| Monoisotopic mass | 123.06841391 g/mol |
| SMILES | Nc1cccc(CO)c1 |
| InChIKey | OJZQOQNSUZLSMV-UHFFFAOYSA-N |
| PubChem CID | 80293 |
| ChEMBL | CHEMBL4066403 |
| EC No. | 217-514-8 |
| DTXSID | DTXSID20172076 |
Chemical & Physical Properties
| XLogP | -0.1 |
|---|---|
| Topological polar surface area | 46.3 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 1 |
| Heavy atoms | 9 |
| Formal charge | 0 |
| Complexity | 85 |
| LogP (partition coefficient) | -0.05 |
| Melting point | 92-95 °C (lit.) |
| Boiling point | 229.26°C (rough estimate) |
| Density | 1.0877 (rough estimate) |
| Refractive index | 1.5380 (estimate) |
| Storage conditions | Keep in dark place,Inert atmosphere,Room temperature |
| Physical state | Fine Crystalline Powder |
| pKa (acidity coefficient) | 14.46±0.10(Predicted) |
| Color | Beige or gray-beige to brown |
| Solubility | Soluble in water. |
| BRN | 2205844 |
| InChI | InChI=1S/C7H9NO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5,8H2 |
| InChIKey | OJZQOQNSUZLSMV-UHFFFAOYSA-N |
| SMILES | C1(CO)=CC=CC(N)=C1 |
| CAS DataBase Reference | 1877-77-6(CAS DataBase Reference) |
| EWG's Food Scores | 1 |
| FDA UNII | KN96ABQ0SP |
| NIST Chemistry Reference | Benzenemethanol, 3-amino-(1877-77-6) |
| UNSPSC Code | 41116107 |
| NACRES | NA.24 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P264-P271-P280-P302+P352-P305+P351+P338 |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Hazard symbols | Xi,Xn |
| Risk statements (R) | 36/37/38-20/21/22-22 |
| Safety statements (S) | 26-37/39-36 |
| UN transport number | UN2811 |
| Water hazard class (WGK) | 3 |
| RTECS number | DN3154450 |
| F | 8-10-23 |
| Hazard Note | Irritant/Harmful |
| Hazard class | 6.1Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Packing group | III |
| Customs code | 29221980 |
| Storage class | 11 - Combustible Solids |
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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatory information | Benzenemethanol, 3-amino-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| F | 8-10-23 |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| RTECS number | DN3154450 |
| UN transport number | UN2811 |
| Customs code | 29221980 |
| Risk statements (R) | 36/37/38-20/21/22-22 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi,Xn |
| hazard_note | Irritant/Harmful |
| Safety statements (S) | 26-37/39-36 |
| Hazard class | 6.1Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Storage class | 11 - Combustible Solids |
| Packing group | III |
| Target organs | Respiratory system |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P264-P271-P280-P302+P352-P305+P351+P338 |
Applications & Uses
Uses
3-Aminobenzyl alcohol, is used as a reagent in the synthesis of quinone analogs as dynamin GTPase inhibitors. Also used as a reagent in the synthesis of pyrrolo[2,1-f][1,2,4]triazines as novel hedgehog signaling pathway inhibitors.