2-chloro-1-(2,4-difluorophenyl)ethan-1-one

• ChemBase ID: 93032
• Molecular Formular: C8H5ClF2O
• Molecular Mass: 190.5745064
• Monoisotopic Mass: 189.9996989
• SMILES: Fc1c(ccc(c1)F)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C8H5ClF2O/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3H,4H2
• InChIKey: UENGBOCGGKLVJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(2,4-difluorophenyl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(2,4-difluorophenyl)ethanone
• Synonyms: 2-Chloro-2',4'-difluoroacetophenone; 2,4-Difluorophenacyl chloride 98%; 2-Chloro-2′,4′-difluoroacetophenone; 2-Chloro-1-(2,4-difluorophenyl)ethanone; Chloromethyl 2,4-Difluorophenyl Ketone; α-Chloro-2,4-difluoroacetophenone; 2-Chloro-2',4'-difluoroacetophenone; 2,4-Difluorophenacyl chloride; 2-Chloro-2',4'-difluoroacetophenone; 2-chloro-1-(2,4-difluorophenyl)ethanone; 2-氯-2′,4′-二氟苯乙酮; 2-氯-2',4'-二氟苯乙酮

Database IDs

• CAS Number: 51336-94-8
• MDL Number: MFCD00013252
• Beilstein Number: 1943217
• PubChem SID: 162079730; 24856475
• PubChem CID: 588083

CALCULATED PROPERTIES

• Acid pKa: 14.617691
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.353641
• LogD (pH = 7.4): 2.353641
• Log P: 2.353641
• Molar Refractivity: 41.6468 cm^3
• Polarizability: 15.449715 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Low-Melting Tan Solid
• Melting Point: 44-48 °C(lit.); 44-48°C; 44-48°C; 46 - 48°C; 46-48°C; 46-50 °C
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Hydrophobicity(logP): 1.632

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Corrosive/Lachrymatory/Keep Cold
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34; 34-37
• Safety Statements: 20-26-36/37/39-45-60; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Pharmacology Properties

• Gene Information: human ... PTPN6(5777)

Product Information

• Purity: ≥96.0% (GC); 95%; 98%
• Grade: purum
• Linear Formula: F2C6H3COCH2Cl

DETAILS

Sigma Aldrich - 272507

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - C365670

A α-haloacetophenone derivatives tested for inhibition of protein tyrosine phosphatases SHP-1 and PTP1B.

REFERENCES

• Taylor, S., et al.: Bioorg. Med. Chem., 6, 1457 (1998)
• Taing, M., et al.: Biochemistry, 38, 3793 (1998)
• Shen, K., et al.: J. Biol. Chem., 276, 47311 (1998)