HuagongsheHuagongshe Chemistry Print Report · For research reference only
5-Bromoindoline
5-BROMO-2,3-DIHYDRO-1H-INDOLE · AKOS BC-0891 · 5-Bromoindoline · 5-Bromoindoline >5-Bromoindoline 97% · 5-Bromoindoline,97% · 5-bromodihydroindole · 5-Bromoindoline,98+% · Zopiclone Impurity 34
Identifiers & Physical Properties
| CAS No. | 22190-33-6 |
|---|---|
| Molecular formula | C8H8BrN |
| Average molar mass | 198.06 g/mol |
| Monoisotopic mass | 196.98401136 g/mol |
| SMILES | Brc1ccc2c(c1)CCN2 |
| InChIKey | QEDCHCLHHGGYBT-UHFFFAOYSA-N |
| PubChem CID | 3411566 |
| ChEMBL | CHEMBL1770732 |
| EC No. | 629-063-8 |
| DTXSID | DTXSID60392231 |
Chemical & Physical Properties
| XLogP | 2.9 |
|---|---|
| Topological polar surface area | 12 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 1 |
| Rotatable bonds | 0 |
| Heavy atoms | 10 |
| Formal charge | 0 |
| Complexity | 126 |
| Melting point | 36-40 °C (lit.) |
| Boiling point | 114-115°C 5mm |
| Density | 1.5240 g/cm3 |
| Refractive index | 1.63 |
| Flash point | >230 °F |
| Storage conditions | -20°C |
| Solubility | DMSO, Methanol |
| Physical state | Solid |
| pKa (acidity coefficient) | 4.35±0.20(Predicted) |
| Color | Off-White |
| BRN | 121590 |
| InChI | InChI=1S/C8H8BrN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-2,5,10H,3-4H2 |
| InChIKey | QEDCHCLHHGGYBT-UHFFFAOYSA-N |
| SMILES | N1C2=C(C=C(Br)C=C2)CC1 |
| CAS DataBase Reference | 22190-33-6(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) | 26-36-37/39 |
| Water hazard class (WGK) | 3 |
| Packing group | III |
| Customs code | 29339900 |
| Storage class | 11 - Combustible Solids |
| Hazard class | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Safety & Regulations
| GHS classification | WarningH302 (12.8%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, 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. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (12.8%) |
| 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 |
| Safety statements (S) | 26-36-37/39 |
| Storage class | 11 - Combustible Solids |
| Packing group | III |
| 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-Bromoindoline is a brominated indoline derivative and a product of biocatalyzed halogenation of nucleobase analogs. 5-Bromoindoline is used in the synthetic preparation of biologically active compou nds such as selective human β3 adrenergic receptor agonists.