HuagongsheHuagongshe Chemistry Print Report · For research reference only
3-(4-Methylphenyl)-3-oxopropanenitrile
AKOS BB-9546 · BUTTPARK 62\04-21 · TIMTEC-BB SBB005351 · P-TOLUOYLACETONITRILE · 4-TOLUOYLACETONITRILE · 4-Toluoylacetonitrile 97% · 4-Methylbenzoylacetonitrile · 3-OXO-3-P-TOLYLPROPIONITRILE
Identifiers & Physical Properties
| CAS No. | 7391-28-8 |
|---|---|
| Molecular formula | C10H9NO |
| Average molar mass | 159.18 g/mol |
| Monoisotopic mass | 159.06841391 g/mol |
| SMILES | Cc1ccc(C(=O)CC#N)cc1 |
| InChIKey | AIECDYDQPCANJK-UHFFFAOYSA-N |
| PubChem CID | 522513 |
| EC No. | 677-814-3 |
| DTXSID | DTXSID60334974 |
Chemical & Physical Properties
| XLogP | 1.3 |
|---|---|
| Topological polar surface area | 40.9 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 2 |
| Heavy atoms | 12 |
| Formal charge | 0 |
| Complexity | 205 |
| Melting point | 105-108 °C (lit.) |
| Boiling point | 284.68°C (rough estimate) |
| Density | 1.1202 (rough estimate) |
| Refractive index | 1.6130 (estimate) |
| Storage conditions | Sealed in dry,Room Temperature |
| pKa (acidity coefficient) | 8.09±0.10(Predicted) |
| Physical state | Needle-Like Powder |
| Color | Light beige |
| BRN | 742923 |
| InChI | 1S/C10H9NO/c1-8-2-4-9(5-3-8)10(12)6-7-11/h2-5H,6H2,1H3 |
| InChIKey | AIECDYDQPCANJK-UHFFFAOYSA-N |
| SMILES | Cc1ccc(cc1)C(=O)CC#N |
| CAS DataBase Reference | 7391-28-8(CAS DataBase Reference) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302 |
| GHS precautionary statements | P280f |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type N95 (US) |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 26-36/37/39 |
| UN transport number | 3276 |
| Water hazard class (WGK) | 3 |
| Hazard class | 6.1 |
| Packing group | III |
| Customs code | 29269095 |
| Storage class | 11 - Combustible Solids |
Safety & Regulations
| GHS classification | WarningH302 (100%): 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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type N95 (US) |
| Water hazard class (WGK) | 3 |
| UN transport number | 3276 |
| Customs code | 29269095 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Safety statements (S) | 26-36/37/39 |
| Hazard class | 6.1 |
| Storage class | 11 - Combustible Solids |
| Packing group | III |
| GHS hazard statements | H302 |
| GHS precautionary statements | P280f |
Applications & Uses
Uses
4-Toluoylacetonitrile (Tol-4) may be used to synthesize (nitrido)(nitrile-enolato) complex, trans-[Mo(N)(NCCHCOTol-4)(dppe)2], where dppe = Ph2PCH2CH2PPh2.