4-chloro-1-(4-fluorophenyl)butan-1-one

• ChemBase ID: 100435
• Molecular Formular: C10H10ClFO
• Molecular Mass: 200.6372032
• Monoisotopic Mass: 200.04042084
• SMILES: ClCCCC(=O)c1ccc(cc1)F
• Canonical SMILES: ClCCCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C10H10ClFO/c11-7-1-2-10(13)8-3-5-9(12)6-4-8/h3-6H,1-2,7H2
• InChIKey: HXAOUYGZEOZTJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-(4-fluorophenyl)butan-1-one
• IUPAC Traditional name: 4-chloro-1-(4-fluorophenyl)butan-1-one
• Synonyms: 4-Chloro-1-(4-fluorophenyl)butan-1-one; 4-Chloro-1-(4-fluorophenyl)-1-oxobutane; 4-Chloro-4'-fluorobutyrophenone 97%; 4-Chloro-4′-fluorobutyrophenone; 4-chloro-1-(4-fluorophenyl)butan-1-one; 4-Chloro-4'-fluorobutyrophenone; 4-Chloro-1-(4-fluorophenyl)-1-butanone; 4-Chloro-4'-fluoro-butyrophenone; 1-Chloro-4-(4-fluorophenyl)-4-oxobutane; 3-(4-Fluorobenzoyl)propyl Chloride; 3-(4-Fluorophenylcarbonyl)-1-chloropropane; 3-Chloropropyl 4-Fluorophenyl Ketone; 4-(4-Fluorophenyl)-4-oxobutyl Chloride; 4-(p-Fluorophenyl)-4-oxobutyl Chloride; NSC 87082; 4-Chloro-4'-fluorobutyrophenone; 4-氯-4′-氟苯丁酮; 4-氯-4'-氟苯丁酮

Database IDs

• CAS Number: 3874-54-2
• EC Number: 223-395-3
• MDL Number: MFCD00001007
• Beilstein Number: 608741
• PubChem SID: 24892687; 162086470
• PubChem CID: 19750

CALCULATED PROPERTIES

• Acid pKa: 16.092266
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.736613
• LogD (pH = 7.4): 2.736613
• Log P: 2.736613
• Molar Refractivity: 50.8848 cm^3
• Polarizability: 19.267578 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Clear Yellow Liquid
• Melting Point: 5-6°C; 5-6°C
• Boiling Point: 120-122°C/0.7mm; 120-122°C/0.7mm
• Flash Point: >113 °C; >113°C; >235.4 °F; 152°C(306°F)
• Density: 1.22 g/mL at 25 °C(lit.); 1.220; 1.23
• Refractive Index: 1.5255; n20/D 1.5255(lit.)

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95+%; 96%; 97%
• Linear Formula: FC6H4CO(CH2)3Cl

DETAILS

Sigma Aldrich - C43609

Packaging
25, 100, 500 g in glass bottle
Physical properties
Material darkens in storage with no loss in purity