4-chloro-1-phenylbutan-1-one

• ChemBase ID: 90189
• Molecular Formular: C10H11ClO
• Molecular Mass: 182.64674
• Monoisotopic Mass: 182.04984265
• SMILES: ClCCCC(=O)c1ccccc1
• Canonical SMILES: ClCCCC(=O)c1ccccc1
• InChI: InChI=1S/C10H11ClO/c11-8-4-7-10(12)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
• InChIKey: GHEFQKHLHFXSBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-phenylbutan-1-one
• IUPAC Traditional name: 4-chloro-1-phenylbutan-1-one
• Synonyms: 3-Chloropropyl phenyl ketone; 4'-Chlorobutyrophenone; gamma-Chlorobutyrophenone; 4-Chloro-1-phenylbutan-1-one; 4-Chlorobutyrophenone; γ-Chlorobutyrophenone; 4-Chloro-1-phenyl-1-butanone; 4-Chlorobutyrophenone; 4'-氯苯丁酮; 4-氯-1-苯基-1-丁酮; 对氯苯丁酮; 4-氯苯丁酮

Database IDs

• CAS Number: 4981-63-9; 939-52-6
• EC Number: 213-362-1; 225-631-0
• MDL Number: MFCD00001005; MFCD00013647
• Beilstein Number: 878974; 1864288
• PubChem SID: 162077029; 24862196; 24854430
• PubChem CID: 253533

CALCULATED PROPERTIES

• Acid pKa: 16.041977
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5939112
• LogD (pH = 7.4): 2.5939112
• Log P: 2.5939112
• Molar Refractivity: 50.6684 cm^3
• Polarizability: 19.559088 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 19-20 °C(lit.); 19-20°C; 19-20°C°C; 35-37°C
• Boiling Point: 130-133 °C/4 mmHg; 138-140°C/5mm; 253-254°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.137; 1.137 g/mL at 25 °C(lit.)
• Refractive Index: 1.5440; n20/D 1.540; n20/D 1.544(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥85% (GC); 95%; 97%
• Grade: technical; technical grade
• Linear Formula: C6H5COCH2CH2CH2Cl

DETAILS

MP Biomedicals - 05206187

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 363448

Packaging
5 g in glass bottle
Application
Starting material in the preparation of 8-arylimidazopyridines.1