ethyl 2-cyano-3-(4-fluorophenyl)prop-2-enoate

• ChemBase ID: 93451
• Molecular Formular: C12H10FNO2
• Molecular Mass: 219.2117032
• Monoisotopic Mass: 219.06955679
• SMILES: O(C(=O)/C(=C\c1ccc(cc1)F)/C#N)CC
• Canonical SMILES: CCOC(=O)/C(=C\c1ccc(cc1)F)/C#N
• InChI: InChI=1S/C12H10FNO2/c1-2-16-12(15)10(8-14)7-9-3-5-11(13)6-4-9/h3-7H,2H2,1H3
• InChIKey: OSTPLWBGNXWIBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-3-(4-fluorophenyl)prop-2-enoate
• IUPAC Traditional name: ethyl 2-cyano-3-(4-fluorophenyl)prop-2-enoate
• Synonyms: Ethyl 2-cyano-4'-fluorocinnamate; Ethyl α-cyano-4-fluorocinnamate; α-氰基-4-氟肉桂酸乙酯

Database IDs

• CAS Number: 18861-57-9
• EC Number: 242-633-7
• MDL Number: MFCD00176412
• PubChem SID: 162080136; 24882395
• PubChem CID: 5337853

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.826682
• LogD (pH = 7.4): 2.826682
• Log P: 2.826682
• Molar Refractivity: 57.8476 cm^3
• Polarizability: 21.506104 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-100 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H10FNO2

DETAILS

Sigma Aldrich - 631191

Packaging
5 g in glass bottle