HuagongsheHuagongshe Chemistry Print Report · For research reference only
5-Iodo-1H-indole
5-IODO-1H-INDOLE · 5-Iodoindole · 5-Indoindole · 5-Iodoindole 97% · 1H-Indole, 5-iodo- · 5-Iodo-1H-indole97% · 5-Iodo-1H-indole 97% · 5-Iodo-1H-indole, 95+%
Identifiers & Physical Properties
| CAS No. | 16066-91-4 |
|---|---|
| Molecular formula | C8H6IN |
| Average molar mass | 243.04 g/mol |
| Monoisotopic mass | 242.95449719 g/mol |
| SMILES | Ic1ccc2[nH]ccc2c1 |
| InChIKey | TVQLYTUWUQMGMP-UHFFFAOYSA-N |
| PubChem CID | 2782313 |
| EC No. | 628-024-2 |
| DTXSID | DTXSID60382031 |
Chemical & Physical Properties
| XLogP | 3 |
|---|---|
| Topological polar surface area | 15.8 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 0 |
| Rotatable bonds | 0 |
| Heavy atoms | 10 |
| Formal charge | 0 |
| Complexity | 126 |
| Melting point | 101-104 °C (lit.) |
| Boiling point | 341.7±15.0 °C(Predicted) |
| Density | 1.960±0.06 g/cm3(Predicted) |
| Storage conditions | Keep in dark place,Sealed in dry,Room Temperature |
| pKa (acidity coefficient) | 16.14±0.30(Predicted) |
| Physical state | Solid or Crystalline Solid |
| Color | White to pale brown |
| Sensitivity | Light Sensitive |
| InChI | InChI=1S/C8H6IN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H |
| InChIKey | TVQLYTUWUQMGMP-UHFFFAOYSA-N |
| SMILES | N1C2=C(C=C(I)C=C2)C=C1 |
| CAS DataBase Reference | 16066-91-4(CAS DataBase Reference) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| 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 |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 26-36-37 |
| Water hazard class (WGK) | 3 |
| Hazard Note | Irritant |
| Customs code | 29339900 |
| Storage class | 11 - Combustible Solids |
| Hazard class | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| Customs code | 29339900 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| hazard_note | Irritant |
| Safety statements (S) | 26-36-37 |
| Storage class | 11 - Combustible Solids |
| Target organs | Respiratory system |
| GHS hazard statements | H315-H319-H335 |
| Hazard class | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| GHS precautionary statements | P261-P264-P271-P280-P302+P352-P305+P351+P338 |
Applications & Uses
Uses
5-Iodoindole is an important organic intermediate. It can be used in agrochemical, pharmaceutical and dyestuff field. It is used as the starting material in the synthesis of 5-(α-fluorovinyl)-N-tosylindole.
General Description
5-Iodoindole can be synthesized via nitration of m-toluidine.