HuagongsheHuagongshe Chemistry Print Report · For research reference only
6-bromo-2,3-dihydro-1H-indol-2-one
6-bromoindolin-2-one · 6-BROMOOXINDOLE · B71130 · SWF-13 · 6-Bromoxoindole · 6-Bromooxoindole · 6-broMooxiindole · BROMOOXINDOLE (6-)
Identifiers & Physical Properties
| CAS No. | 99365-40-9 |
|---|---|
| Molecular formula | C8H6BrNO |
| Average molar mass | 212.04 g/mol |
| Monoisotopic mass | 210.96328 g/mol |
| SMILES | O=C1Cc2ccc(Br)cc2N1 |
| InChIKey | JARRYVQFBQVOBE-UHFFFAOYSA-N |
| PubChem CID | 2773289 |
| ChEMBL | CHEMBL2381492 |
| EC No. | 800-899-7 |
| DTXSID | DTXSID90378341 |
Chemical & Physical Properties
| XLogP | 1.9 |
|---|---|
| Topological polar surface area | 29.1 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 1 |
| Rotatable bonds | 0 |
| Heavy atoms | 11 |
| Formal charge | 0 |
| Complexity | 183 |
| Melting point | 217-221 °C(lit.) |
| Boiling point | 343.6±42.0 °C(Predicted) |
| Density | 1.666±0.06 g/cm3(Predicted) |
| Storage conditions | 2-8°C |
| Solubility | DMSoSlightly soluble in water. |
| Physical state | Solid |
| pKa (acidity coefficient) | 13.39±0.20(Predicted) |
| Color | Orange |
| InChI | InChI=1S/C8H6BrNO/c9-6-2-1-5-3-8(11)10-7(5)4-6/h1-2,4H,3H2,(H,10,11) |
| InChIKey | JARRYVQFBQVOBE-UHFFFAOYSA-N |
| SMILES | N1C2=C(C=CC(Br)=C2)CC1=O |
| CAS DataBase Reference | 99365-40-9(CAS DataBase Reference) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS06,GHS08,GHS09 |
| Signal word | Danger |
| GHS hazard statements | H301-H312-H315-H319-H361-H371-H372-H373-H317-H341-H411 |
| GHS precautionary statements | P501-P273-P272-P260-P270-P202-P201-P264-P280-P391-P337+P313-P305+P351+P338-P308+P311-P362+P364-P333+P313-P301+P310+P330-P302+P352+P312-P405 |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type N95 (US) |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 26-36/37/39-24/25 |
| Water hazard class (WGK) | 3 |
| Hazard Note | Irritant |
| Customs code | 29339900 |
| Storage class | 11 - Combustible Solids |
Safety & Regulations
| GHS classification | WarningH302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (66.7%)Acute Tox. 4 (33.3%)Skin Irrit. 2 (100%)Eye Irrit. 2A (100%)STOT SE 3 (100%) |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type N95 (US) |
| Water hazard class (WGK) | 3 |
| Customs code | 29339900 |
| Risk statements (R) | 36/37/38 |
| Signal word | Danger |
| GHS pictogram | GHS06,GHS08,GHS09 |
| Hazard symbols | Xi |
| hazard_note | Irritant |
| Safety statements (S) | 26-36/37/39-24/25 |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H301-H312-H315-H319-H361-H371-H372-H373-H317-H341-H411 |
| GHS precautionary statements | P501-P273-P272-P260-P270-P202-P201-P264-P280-P391-P337+P313-P305+P351+P338-P308+P311-P362+P364-P333+P313-P301+P310+P330-P302+P352+P312-P405 |
Applications & Uses
Uses
6-Bromooxindole derivative is used in the preparation of p38alpha inhibitors as potential anti- inflammatories. It is used as an intermediate in pharmaceuticals.
Uses
6-Bromo-2-Oxindole is an indolinone derivative used for the preparation of p38α inhibitors as potential antiinflammatories.