ethyl 2-(4-cyanophenyl)acetate

• ChemBase ID: 296126
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: CCOC(=O)Cc1ccc(cc1)C#N
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)C#N
• InChI: InChI=1S/C11H11NO2/c1-2-14-11(13)7-9-3-5-10(8-12)6-4-9/h3-6H,2,7H2,1H3
• InChIKey: DFEWKWBIPMKGFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-cyanophenyl)acetate
• IUPAC Traditional name: ethyl 2-(4-cyanophenyl)acetate
• Synonyms: 4-Cyanophenylacetic acid ethyl ester; Ethyl 4-cyanophenylacetate; 4-氰基-苯乙酸乙酯

Database IDs

• CAS Number: 1528-41-2
• MDL Number: MFCD09953133
• PubChem SID: 180681657
• PubChem CID: 279718

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9697922
• LogD (pH = 7.4): 1.9697922
• Log P: 1.9697922
• Molar Refractivity: 52.6049 cm^3
• Polarizability: 20.285242 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-94°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%