ethyl (2E)-2-cyano-3-phenylbut-2-enoate

• ChemBase ID: 54101
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: c1cccc(/C(=C(\C#N)/C(=O)OCC)/C)c1
• Canonical SMILES: CCOC(=O)/C(=C(/c1ccccc1)\C)/C#N
• InChI: InChI=1S/C13H13NO2/c1-3-16-13(15)12(9-14)10(2)11-7-5-4-6-8-11/h4-8H,3H2,1-2H3/b12-10+
• InChIKey: AJDOTEWSLNGINB-ZRDIBKRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-2-cyano-3-phenylbut-2-enoate; ethyl 2-cyano-3-phenylbut-2-enoate
• IUPAC Traditional name: ethyl (2E)-2-cyano-3-phenylbut-2-enoate; ethyl 2-cyano-3-phenylbut-2-enoate
• Synonyms: (E)-2-Cyano-3-phenyl-but-2-enoic acid ethyl ester; Ethyl 2-cyano-3-phenyl-2-butenoate, mixture of cis and trans; ethyl 2-cyano-3-phenylbut-2-enoate; 2-氰基-3-苯基-2-丁烯酸乙酯（顺反异构体混合物）

Database IDs

• CAS Number: 18300-89-5
• MDL Number: MFCD00182513
• PubChem SID: 162058864; 24864764
• PubChem CID: 688202

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9833748
• LogD (pH = 7.4): 2.9833748
• Log P: 2.9833748
• Molar Refractivity: 61.9132 cm^3
• Polarizability: 23.65137 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 136-137 °C/2 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.092 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.548(lit.)
• Hydrophobicity(logP): 2.716

Safety Information

• Storage Warning: IRRITANT
• RTECS: GQ3360000
• 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: false
• 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+%; 98%; null%
• Linear Formula: CH3C(C6H5)=C(CN)CO2C2H5

DETAILS

Sigma Aldrich - 398756

Packaging
5 mL in glass bottle