2-chloro-1-(4-fluorophenyl)ethan-1-one

• ChemBase ID: 94223
• Molecular Formular: C8H6ClFO
• Molecular Mass: 172.5840432
• Monoisotopic Mass: 172.00912071
• SMILES: O=C(c1ccc(cc1)F)CCl
• Canonical SMILES: ClCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C8H6ClFO/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2
• InChIKey: UJZWJOQRSMOFMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(4-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(4-fluorophenyl)ethanone
• Synonyms: ω-Chloro-4-fluoroacetophenone; 4-Fluorophenacyl chloride; 2-Chloro-4′-fluoroacetophenone; p-FLUORO-α-CHLOROACETOPHENONE; 2-chloro-1-(4-fluorophenyl)ethanone; 2-Chloro-4'-fluoroacetophenone; 2-Chloro-1-(4-fluorophenyl)ethan-1-one; 4-Fluorophenacyl chloride 99%; alpha-Chloro-4-fluoroacetophenone; 2-Chloro-4'-fluoroacetophenone; ω-氯-4-氟苯乙酮; 2-氯-4'-氟乙酰苯; 2-氯-4′-氟苯乙酮; 2-氯-4'-氟苯乙酮

Database IDs

• CAS Number: 456-04-2
• EC Number: 207-256-4
• MDL Number: MFCD00011652
• Beilstein Number: 637860
• PubChem SID: 162080878; 24848083
• PubChem CID: 120248

CALCULATED PROPERTIES

• Acid pKa: 15.420586
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2109392
• LogD (pH = 7.4): 2.2109392
• Log P: 2.2109392
• Molar Refractivity: 41.4304 cm^3
• Polarizability: 15.622377 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-50°C; 46-50°C; 47-50 °C(lit.)
• Boiling Point: 247°C; 247°C
• Flash Point: >110°C; >110°C(230°F); 110 °C; 230 °F

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Keep Cold
• RTECS: AM6550000
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34; 36/37/38
• Safety Statements: 20-26-36/37/39-45; 26-28
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318; H315-H319-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3261 8/PG 2

Pharmacology Properties

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

Product Information

• Purity: 98%; 99%
• Linear Formula: FC6H4COCH2Cl

DETAILS

MP Biomedicals - 05224073

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 132888

Packaging
5, 25, 100 g in glass bottle