HuagongsheHuagongshe Chemistry Print Report · For research reference only
1,4-Benzodioxan-6-ylamine
2,3-dihydrobenzo[b][1,4]dioxin-6-amine · 2,3-DIHYDRO-1,4-BENZODIOXIN-6-AMINE · 6-Amino-2,3-dihydro-1,4-benzodioxine · AKOS AUF02030 · AKOS BBS-00000780 · LABOTEST-BB LT00012696 · -Amino-1,4-benzodioxan · 3,4-ETHYLENDIOXYANILINE
Identifiers & Physical Properties
| CAS No. | 22013-33-8 |
|---|---|
| Molecular formula | C8H9NO2 |
| Average molar mass | 151.16 g/mol |
| Monoisotopic mass | 151.06332853 g/mol |
| SMILES | Nc1ccc2c(c1)OCCO2 |
| InChIKey | BZKOZYWGZKRTIB-UHFFFAOYSA-N |
| PubChem CID | 89148 |
| EC No. | 244-718-4 |
| DTXSID | DTXSID50176461 |
Chemical & Physical Properties
| XLogP | 0.8 |
|---|---|
| Topological polar surface area | 44.5 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 0 |
| Heavy atoms | 11 |
| Formal charge | 0 |
| Complexity | 140 |
| Melting point | 29-31 °C (lit.) |
| Boiling point | 116-118°C 3mm |
| Density | 1.231 g/mL (lit.) |
| Refractive index | n20/D 1.599(lit.) |
| Flash point | >230 °F |
| Storage conditions | Keep in dark place,Inert atmosphere,2-8°C |
| Physical state | Viscous Liquid After Melting |
| pKa (acidity coefficient) | 4.83±0.20(Predicted) |
| Specific gravity | 1.231 |
| Color | Brown to black |
| Solubility | insoluble |
| Sensitivity | Light Sensitive |
| BRN | 6447 |
| InChI | InChI=1S/C8H9NO2/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-2,5H,3-4,9H2 |
| InChIKey | BZKOZYWGZKRTIB-UHFFFAOYSA-N |
| SMILES | O1C2=CC=C(N)C=C2OCC1 |
| CAS DataBase Reference | 22013-33-8(CAS DataBase Reference) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302+H312+H332-H315-H319-H335 |
| GHS precautionary statements | P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338 |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter |
| Hazard symbols | Xn,Xi |
| Risk statements (R) | 20/21/22-36/37/38-38 |
| Safety statements (S) | 26-37/39-36/37-36 |
| UN transport number | 2810 |
| Water hazard class (WGK) | 3 |
| Hazard Note | Harmful |
| Hazard class | 6.1Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Packing group | III |
| Customs code | 29329995 |
| Storage class | 10 - Combustible liquids |
Safety & Regulations
| GHS classification | DangerH302 (98%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatory information | 6-Amino-1,4-benzodioxane: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (98%) |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter |
| Water hazard class (WGK) | 3 |
| UN transport number | 2810 |
| Customs code | 29329995 |
| Risk statements (R) | 20/21/22-36/37/38-38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xn,Xi |
| hazard_note | Harmful |
| Safety statements (S) | 26-37/39-36/37-36 |
| Hazard class | 6.1Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Storage class | 10 - Combustible liquids |
| Packing group | III |
| Target organs | Respiratory system |
| GHS hazard statements | H302+H312+H332-H315-H319-H335 |
| GHS precautionary statements | P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338 |
Applications & Uses
Uses
1,4-Benzodioxan-6-amine was used in the synthesis of N-(2-hydroxy-ethyl)-2,3-didehydroazapodophyllotoxins having anti-tumor activity and dioxanoacridinones.
Uses
3,4-Ethylenedioxyaniline is a probe fragment screened to identify its ability to induce a conformation in HIV-1 transactivation response element (TAR) RNA in efforts to develop TAR-binding antiviral d rugs.