4-(2-chloro-6-fluorophenyl)but-3-en-2-one

• ChemBase ID: 22274
• Molecular Formular: C10H8ClFO
• Molecular Mass: 198.6213232
• Monoisotopic Mass: 198.02477078
• SMILES: c1ccc(c(c1F)/C=C/C(=O)C)Cl
• Canonical SMILES: CC(=O)/C=C/c1c(F)cccc1Cl
• InChI: InChI=1S/C10H8ClFO/c1-7(13)5-6-8-9(11)3-2-4-10(8)12/h2-6H,1H3/b6-5+
• InChIKey: VZRBDBXFAKDNDJ-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloro-6-fluorophenyl)but-3-en-2-one; (3E)-4-(2-chloro-6-fluorophenyl)but-3-en-2-one
• IUPAC Traditional name: 4-(2-chloro-6-fluorophenyl)but-3-en-2-one; (3E)-4-(2-chloro-6-fluorophenyl)but-3-en-2-one
• Synonyms: 1-(2-Chloro-6-fluorophenyl)-1-buten-2-one; 2-Chloro-6-fluorobenzylideneacetone; 2-Chloro-6-fluorobenzylideneacetone; 1-(2-Chloro-6-fluorophenyl)but-1-en-3-one 97%; 4-(2-Chloro-6-fluorophenyl)but-3-en-2-one; 2-氯-6-氟亚苄基乙酮

Database IDs

• CAS Number: 175136-82-0
• EC Number: 000-000-0
• MDL Number: MFCD09998041; MFCD00051608
• PubChem SID: 160985581
• PubChem CID: 5373895

CALCULATED PROPERTIES

• Acid pKa: 19.654581
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2124584
• LogD (pH = 7.4): 3.2124584
• Log P: 3.2124584
• Molar Refractivity: 51.6322 cm^3
• Polarizability: 19.162945 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114-116°C; 115°C/0.8mm; 115°C/0.8mm
• Refractive Index: 1.5800

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false; 否

Product Information

• Purity: 98%