HuagongsheHuagongshe Chemistry Print Report · For research reference only
3-Methylbenzofuran
Benzofuran, 3-Methyl- · 3-METHYLBENZOFURAN · RARECHEM AM LA 0012 · 3-Methylbenzofurane · 3-METHYL-1-BENZOFURAN · 3-METHYLBENZO[B]FURAN · 3-Methylbenzofuran>3-Methylbenzofuran 97% · 3-Methylbenzofuran,98%
Identifiers & Physical Properties
| CAS No. | 21535-97-7 |
|---|---|
| Molecular formula | C9H8O |
| Average molar mass | 132.16 g/mol |
| Monoisotopic mass | 132.05751488 g/mol |
| SMILES | Cc1coc2ccccc12 |
| InChIKey | ZRXHLJNBNWVNIM-UHFFFAOYSA-N |
| PubChem CID | 88939 |
| EC No. | 244-427-2 |
| DTXSID | DTXSID30175871 |
Chemical & Physical Properties
| XLogP | 2.7 |
|---|---|
| Topological polar surface area | 13.1 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 1 |
| Rotatable bonds | 0 |
| Heavy atoms | 10 |
| Formal charge | 0 |
| Complexity | 122 |
| SpringerMaterials Properties | Optical coefficient |
| Boiling point | 195-197 °C/760 mmHg |
| Density | 1.046 g/mL at 25 °C |
| Refractive index | 1.5535-1.5555 |
| Storage conditions | 2-8°C |
| Physical state | Liquid |
| Color | Clear colorless to light yellow |
| InChI | 1S/C9H8O/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6H,1H3 |
| InChIKey | ZRXHLJNBNWVNIM-UHFFFAOYSA-N |
| SMILES | Cc1coc2ccccc12 |
| CAS DataBase Reference | 21535-97-7(CAS DataBase Reference) |
| FDA UNII | 912RQB3DCW |
| NIST Chemistry Reference | Benzofuran, 3-methyl-(21535-97-7) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS05,GHS07 |
| Signal word | Danger |
| GHS hazard statements | H302-H318 |
| GHS precautionary statements | P280-P301+P312+P330-P305+P351+P338+P310 |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter |
| Hazard symbols | T,Xn |
| Risk statements (R) | 10-41-22 |
| Safety statements (S) | 24/25-39-26 |
| UN transport number | 1993 |
| Water hazard class (WGK) | 3 |
| Hazard Note | Toxic |
| Customs code | 29329990 |
| Storage class | 10 - Combustible liquids |
| Hazard class | Acute Tox. 4 OralEye Dam. 1 |
Safety & Regulations
| GHS classification | DangerH302 (95.2%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (95.2%) |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter |
| Water hazard class (WGK) | 3 |
| UN transport number | 1993 |
| Customs code | 29329990 |
| Risk statements (R) | 10-41-22 |
| Signal word | Danger |
| GHS pictogram | GHS05,GHS07 |
| Hazard symbols | T,Xn |
| hazard_note | Toxic |
| Safety statements (S) | 24/25-39-26 |
| Storage class | 10 - Combustible liquids |
| GHS hazard statements | H302-H318 |
| Hazard class | Acute Tox. 4 OralEye Dam. 1 |
| GHS precautionary statements | P280-P301+P312+P330-P305+P351+P338+P310 |
Applications & Uses
Uses
3-Methylbenzofuran is used in enantioselective preparation of Benzoheterocycles via Iridium-catalyzed Hydrogenation of Indole and Benzofuran derivatives.