3-(4-fluorophenyl)prop-2-enal

• ChemBase ID: 67356
• Molecular Formular: C9H7FO
• Molecular Mass: 150.1496832
• Monoisotopic Mass: 150.04809306
• SMILES: C(=O)/C=C/c1ccc(cc1)F
• Canonical SMILES: O=C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C9H7FO/c10-9-5-3-8(4-6-9)2-1-7-11/h1-7H/b2-1+
• InChIKey: YSIYEWBILJZDQH-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)prop-2-enal; (2E)-3-(4-fluorophenyl)prop-2-enal
• IUPAC Traditional name: 3-(4-fluorophenyl)prop-2-enal; (2E)-3-(4-fluorophenyl)prop-2-enal
• Synonyms: (E)-3-(4-Fluorophenyl)-2-propenal; trans-4-Fluorocinnamaldehyde; (2E)-3-(4-fluorophenyl)acrylaldehyde; 3-(4-fluorophenyl)prop-2-enal; 4-Fluorocinnamaldehyde; (E)-3-(4-氟苯基)-2-丙烯醛; 反-4-氟肉桂醛

Database IDs

• CAS Number: 24654-55-5; 51791-26-5
• MDL Number: MFCD03425895
• PubChem SID: 24885743; 162033091
• PubChem CID: 11217342

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.120172
• LogD (pH = 7.4): 2.120172
• Log P: 2.120172
• Molar Refractivity: 42.3509 cm^3
• Polarizability: 15.4097805 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.146 g/mL at 25 °C
• Refractive Index: n20/D 1.599
• Hydrophobicity(logP): 2.192

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C9H7FO

DETAILS

Sigma Aldrich - 683027

Packaging
500 mg in glass bottle