METHYL A-FORMYLPHENYLACETATE CAS#: 5894-79-1; ChemWhat Code: 817205
Identification
| Product Name | METHYL A-FORMYLPHENYLACETATE |
| IUPAC Name | methyl 3-oxo-2-phenylpropanoate |
| Molecular Structure |  |
| CAS Registry Number | 5894-79-1 |
| EINECS Number | No data available |
| MDL Number | MFCD00236385 |
| Beilstein Registry Number | No data available |
| Synonyms | |
| Molecular Formula | C10H10O3 |
| Molecular Weight | 178.18 |
| InChI | InChI=1S/C10H10O3/c1-13-10(12)9(7-11)8-5-3-2-4-6-8/h2-7,9H,1H3 |
| InChI Key | ORJFSDFCHJQCOH-UHFFFAOYSA-N |
| Canonical SMILES | COC(=O)C(C=O)c1ccccc1 |
| Patent Information |
| No data available |
Physical Data
| Appearance | White powder |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C | Solvent (Melting Point) | Comment (Melting Point) |
| 91 – 93 | isomer(ic) II | |
| 105 | in Schmelzroehrchen aus Jenaer Glas., isomer(ic) II | |
| 40 – 41 | petroleum ether | isomer(ic) I, ‘α-Form’. |
| 72 – 74 | benzene | isomer(ic) II |
| Boiling Point, °C | Pressure (Boiling Point), Torr | Comment (Boiling Point) |
| 120 | 0.6 | |
| 123 – 125 | 12 | isomer(ic) I, ‘α-Form’. |
| 135 – 136 | 14 | isomer(ic) I |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | chloroform-d1 | 25 | 300 |
| Chemical shifts | 13C | chloroform-d1 | 25 | 75 |
| NMR |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| Bands | potassium bromide |
| Spectrum |
| Description (Mass Spectrometry) |
| electrospray ionisation (ESI), spectrum |
Route of Synthesis (ROS)
| Conditions | Yield |
| Stage #1: benzeneacetic acid methyl ester With sodium In toluene for 0.5h; Cooling with ice; Stage #2: formic acid ethyl ester In toluene at 5 – 20℃; for 17h; | 66.1% |
| With titanium tetrachloride; triethylamine In dichloromethane at 0 – 23℃; for 2h; Inert atmosphere; | |
| With titanium tetrachloride; triethylamine In dichloromethane at 0 – 20℃; for 2h; Inert atmosphere; |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P264, P270, P301+P312, P330, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | NONH for all modes of transport |
| Under the room temperature and away from light | |
| HS Code | No data available |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 178.188 |
| logP | 2.103 |
| HBA | 3 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 43.37 |
| Rotatable Bond (RotB) | 4 |
| Matching Veber Rules | 2 |
| Use Pattern |
| METHYL A-FORMYLPHENYLACETATE CAS#: 5894-79-1 is used as the intermediate of Atropine |
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Approved Manufacturers | |
| Caming Pharmaceutical Ltd | http://www.caming.com/ |
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