ethyl 2-cyano-2-phenylacetate

• ChemBase ID: 87113
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: N#CC(c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(c1ccccc1)C#N
• InChI: InChI=1S/C11H11NO2/c1-2-14-11(13)10(8-12)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3
• InChIKey: SXIRJEDGTAKGKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-2-phenylacetate
• IUPAC Traditional name: ethyl 2-cyano-2-phenylacetate; ethyl phenylcyanoacetate
• Synonyms: Ethyl cyano(phenyl)acetate; ETHYL PHENYLCYANOCETATE; Ethyl phenylcyanoacetate; Phenylcyanoacetic acid ethyl ester; Ethyl phenylcyanoacetate; 苯基氰基乙酸乙酯

Database IDs

• CAS Number: 4553-07-5; 4553/7/5
• EC Number: 224-921-4
• MDL Number: MFCD00001866
• Beilstein Number: 611232
• PubChem SID: 162074229; 24894559
• PubChem CID: 95298

CALCULATED PROPERTIES

• Acid pKa: 19.043352
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9063239
• LogD (pH = 7.4): 1.9063239
• Log P: 1.9063239
• Molar Refractivity: 52.1543 cm^3
• Polarizability: 20.139055 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 274-275°C; 275 °C(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.09 g/mL at 25 °C(lit.); 1.090
• Refractive Index: 1.505; n20/D 1.5053(lit.)

Safety Information

• Storage Warning: Harmful
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: C6H5CH(CN)CO2C2H5

DETAILS

MP Biomedicals - 05212172

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E45201

Packaging
5, 25 g in glass bottle