3-chloro-1-(4-fluorophenyl)propan-1-one

• ChemBase ID: 70202
• Molecular Formular: C9H8ClFO
• Molecular Mass: 186.6106232
• Monoisotopic Mass: 186.02477078
• SMILES: C(=O)(CCCl)c1ccc(cc1)F
• Canonical SMILES: ClCCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C9H8ClFO/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4H,5-6H2
• InChIKey: AAHQPLJUSLMHHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-(4-fluorophenyl)propan-1-one
• IUPAC Traditional name: 3-chloro-1-(4-fluorophenyl)propan-1-one
• Synonyms: 2-Chloroethyl 4-fluorophenyl ketone; 3-Chloro-4'-fluoropropiophenone; p-FLUORO-β-CHLOROPROPIOPHENONE; 2-Chloroethyl-4-fluorophenyl ketone; 3-Chloro-4'-fluoropropiophenone; 3-Chloro-4′-fluoropropiophenone; 3-Chloro-1-(4-fluorophenyl)propan-1-one; 3-氯-4'-氟苯丙酮; 3-氯-4′-氟苯丙酮

Database IDs

• CAS Number: 81112-09-6; 347-93-3
• EC Number: 206-475-2
• MDL Number: MFCD00000991
• Beilstein Number: 1866785
• PubChem SID: 24848202; 162035925
• PubChem CID: 67672

CALCULATED PROPERTIES

• Acid pKa: 15.453646
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4479518
• LogD (pH = 7.4): 2.4479518
• Log P: 2.4479518
• Molar Refractivity: 46.1298 cm^3
• Polarizability: 17.442333 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-49°C; 47 - 49°C; 47-49 °C(lit.); 47-49°C
• Boiling Point: 100-103°C/3mm; 100-103°C/3mm
• Flash Point: 197.6 °F; 92 °C
• Hydrophobicity(logP): 2.392

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 22-36/37/38-52/53; 36/37/38
• Safety Statements: 26-37; 26-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Linear Formula: FC6H4COCH2CH2Cl

DETAILS

MP Biomedicals - 05226191

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 135151

Packaging
25, 100 g in glass bottle