1-(2,6-dichloro-3-fluorophenyl)ethan-1-one

• ChemBase ID: 13787
• Molecular Formular: C8H5Cl2FO
• Molecular Mass: 207.0291032
• Monoisotopic Mass: 205.97014836
• SMILES: C(=O)(C)c1c(ccc(c1Cl)F)Cl
• Canonical SMILES: CC(=O)c1c(Cl)ccc(c1Cl)F
• InChI: InChI=1S/C8H5Cl2FO/c1-4(12)7-5(9)2-3-6(11)8(7)10/h2-3H,1H3
• InChIKey: VJBFZHHRVCPAPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dichloro-3-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(2,6-dichloro-3-fluorophenyl)ethanone
• Synonyms: 2′,6′-Dichloro-3′-fluoroacetophenone; 2',6'-Dichloro-3'-fluoroacetophenone; 2',6'-Dichloro-3'-fluoroacetophenone; 1-(2,6-Dichloro-3-fluorophenyl)ethan-1-one; 1-(2,6-Dichloro-3-fluorophenyl)-1-oxoethane; 2',6'-Dichloro-3'-fluoroacetophenone 98%; 1-(2,6-dichloro-3-fluorophenyl)ethanone; 2',6'二氯-3'-氟苯乙酮; 2',6'-二氯-3'-氟苯乙酮

Database IDs

• CAS Number: 290835-85-7
• MDL Number: MFCD02093760
• PubChem SID: 24874286; 160977094
• PubChem CID: 2733982

CALCULATED PROPERTIES

• Acid pKa: 14.917778
• 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: 17.68074 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Boiling Point: 250-255°C; 255 °C(lit.); 255°C; 255°C
• Flash Point: >110°C(230°F); 110 °C; 230 °F; 84°C
• Density: 1.403; 1.403 g/mL at 25 °C(lit.)
• Refractive Index: 1.5290; n20/D 1.529(lit.)
• Hydrophobicity(logP): 2.741

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25; 36/38
• Safety Statements: 26-37; 45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301; H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313; P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

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

DETAILS

Sigma Aldrich - 522945

Packaging
5 g in glass bottle