1-(2,4-dichloro-5-fluorophenyl)ethan-1-one

• ChemBase ID: 9001
• Molecular Formular: C8H5Cl2FO
• Molecular Mass: 207.0291032
• Monoisotopic Mass: 205.97014836
• SMILES: c1(c(cc(c(c1)Cl)C(=O)C)F)Cl
• Canonical SMILES: CC(=O)c1cc(F)c(cc1Cl)Cl
• InChI: InChI=1S/C8H5Cl2FO/c1-4(12)5-2-8(11)7(10)3-6(5)9/h2-3H,1H3
• InChIKey: FAKJFAMIABOKBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dichloro-5-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(2,4-dichloro-5-fluorophenyl)ethanone
• Synonyms: 2',4'-Dichloro-5'-fluoroacetophenone; 1-(2,4-Dichloro-5-fluorophenyl)ethan-1-one; 2',4'-Dichloro-5'-fluoroacetophenone 98%; 2′,4′-Dichloro-5′-fluoroacetophenone; 2',4'-Dichloro-5'-fluoroacetophenone; 1-(2,4-dichloro-5-fluorophenyl)ethan-1-one; 2',4'-二氯-5'-氟苯乙酮

Database IDs

• CAS Number: 704-10-9
• EC Number: 000-000-0
• MDL Number: MFCD00077499
• Beilstein Number: 3090042
• PubChem SID: 160972308; 24869306
• PubChem CID: 727250

CALCULATED PROPERTIES

• Acid pKa: 15.374257
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8816845
• LogD (pH = 7.4): 2.8816845
• Log P: 2.8816845
• Molar Refractivity: 46.2868 cm^3
• Polarizability: 17.670563 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-35°C; 34-36°C
• Boiling Point: 134-135°C/15mm; 134-135°C/15mm; 167 °C(lit.)
• Flash Point: >110°C(230°F); 113 °C; 113°C; 235.4 °F
• Density: 1.425; 1.425 g/mL at 25 °C(lit.)
• Refractive Index: 1.5460; n20/D 1.546(lit.)
• Hydrophobicity(logP): 3.001

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 90%; 95%; 97%; 98%
• Linear Formula: Cl2C6H2(F)COCH3

DETAILS

Sigma Aldrich - 457345

Packaging
5 g in glass bottle
Application
A versatile intermediate used in the synthesis of fluoroquinolone1,2 and other heterocyclic antibacterials.3,4