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

• ChemBase ID: 142193
• Molecular Formular: C9H8FNO
• Molecular Mass: 165.1643232
• Monoisotopic Mass: 165.0589921
• SMILES: c1cc(ccc1/C=C/C(=O)N)F
• Canonical SMILES: NC(=O)/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C9H8FNO/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H2,11,12)
• InChIKey: PNUAPSQYVPLFAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)prop-2-enamide
• IUPAC Traditional name: 3-(4-fluorophenyl)prop-2-enamide
• Synonyms: 3-(4-Fluorophenyl)-2-propenamide; 3-(4-氟苯基)-2-丙烯酰胺

Database IDs

• CAS Number: 127406-78-4
• MDL Number: MFCD03406183
• PubChem SID: 24883071; 162236423
• PubChem CID: 923602

CALCULATED PROPERTIES

• Acid pKa: 15.167189
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4718366
• LogD (pH = 7.4): 1.4718455
• Log P: 1.4718456
• Molar Refractivity: 45.0985 cm^3
• Polarizability: 16.5591 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-168 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319
• GHS Precautionary statements: P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Linear Formula: FC6H4CH=CHCONH2

DETAILS

Sigma Aldrich - 639966

Packaging
5 g in glass bottle