1-Indanone, 4-bromo-
4-BROMO-2,3-DIHYDRO-1H-INDEN-1-ONE · SKL642 · OZAN-001 · 4-bromoindanone · 4-bromo-1-indanon · 4-BROMO-1-INDANONE · 4-Bromo-1-Indenone · 4-BROMO-INDAN-1-ONE
Identifiers & Physical Properties
| CAS No. | 15115-60-3 |
|---|---|
| Molecular formula | C9H7BrO |
| Average molar mass | 211.05 g/mol |
| Monoisotopic mass | 209.96802694 g/mol |
| SMILES | O=C1CCc2c(Br)cccc21 |
| InChIKey | UVVYFYLSZIMKMC-UHFFFAOYSA-N |
| PubChem CID | 98713 |
| ChEMBL | CHEMBL1671941 |
| EC No. | 628-019-5 |
| DTXSID | DTXSID30164720 |
Chemical & Physical Properties
| XLogP | 2.4 |
|---|---|
| Topological polar surface area | 17.1 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 1 |
| Rotatable bonds | 0 |
| Heavy atoms | 11 |
| Formal charge | 0 |
| Complexity | 178 |
| Melting point | 95-99 °C(lit.) |
| Boiling point | 125°C/1.5mmHg(lit.) |
| Density | 1.608±0.06 g/cm3(Predicted) |
| Storage conditions | Sealed in dry,Room Temperature |
| Physical state | Crystalline Powder |
| Color | Orange-brown |
| InChI | InChI=1S/C9H7BrO/c10-8-3-1-2-7-6(8)4-5-9(7)11/h1-3H,4-5H2 |
| InChIKey | UVVYFYLSZIMKMC-UHFFFAOYSA-N |
| SMILES | C1(=O)C2=C(C(Br)=CC=C2)CC1 |
| CAS DataBase Reference | 15115-60-3(CAS DataBase Reference) |
| EWG's Food Scores | 1 |
| FDA UNII | F68K258XWL |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302-H319-H315 |
| GHS precautionary statements | P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280i-P301+P312a-P337+P313-P501a-P305+P351+P338 |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Hazard symbols | Xn |
| Risk statements (R) | 22 |
| Safety statements (S) | 22-60-36 |
| Water hazard class (WGK) | 2 |
| RTECS number | NK7536100 |
| Customs code | 29147000 |
| Storage class | 11 - Combustible Solids |
| Hazard class | Acute Tox. 4 Oral |
Safety & Regulations
| GHS classification | WarningH302 (90.9%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (90.9%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 2 |
| RTECS number | NK7536100 |
| Customs code | 29147000 |
| Risk statements (R) | 22 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xn |
| Safety statements (S) | 22-60-36 |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H302-H319-H315 |
| Hazard class | Acute Tox. 4 Oral |
| GHS precautionary statements | P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280i-P301+P312a-P337+P313-P501a-P305+P351+P338 |
Applications & Uses
Uses
4-Bromo-1-indanone is used to prepare N''-indanyl-N-benzopyrazolyl ureas as TRPV1 antagonists for use as analgesics. It is also used to synthesize 1,4-dihydroindeno[1,2-c]pyrazoles as KDR kinase inhibitors.
General Description
4-Bromo-1-indanone is an organic synthetic or pharmaceutical intermediate compound that can be used to prepare the prescription drug Ozanimod. Ozanimod can be used to treat relapsing multiple sclerosis (MS), including clinical solitary syndrome, relapsing-remitting disease and active secondary progressive disease. This drug cannot cure multiple sclerosis, but it can slow down some disabling effects and reduce the frequency of disease recurrence. It can also be used to treat moderate to severe ulcerative colitis.