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

• ChemBase ID: 142634
• Molecular Formular: C9H8FNO
• Molecular Mass: 165.1643232
• Monoisotopic Mass: 165.0589921
• SMILES: c1cc(cc(c1)F)/C=C/C(=O)N
• Canonical SMILES: NC(=O)/C=C/c1cccc(c1)F
• InChI: InChI=1S/C9H8FNO/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H2,11,12)/b5-4+
• InChIKey: DKGHNLLBYRFJRC-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-fluorophenyl)prop-2-enamide
• IUPAC Traditional name: (2E)-3-(3-fluorophenyl)prop-2-enamide
• Synonyms: 3′-Fluorocinnamide; 3-(3-Fluorophenyl)acrylamide; 3-(3-Fluorophenyl)-2-propenamide, predominantly trans; 3-(3-氟苯基)丙烯酰胺; 3-(3-氟苯基)-2-丙烯酰胺，主要为反式

Database IDs

• CAS Number: 64379-96-0
• MDL Number: MFCD07784401
• PubChem SID: 162236860; 24884327
• PubChem CID: 16218065

CALCULATED PROPERTIES

• Acid pKa: 15.176944
• 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: 16.559677 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-128 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-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: 96%
• Empirical Formula (Hill Notation): C9H8FNO

DETAILS

Sigma Aldrich - 657921

Packaging
1 g in glass bottle