1-(4-tert-butylphenyl)-2-chloroethan-1-one

• ChemBase ID: 90881
• Molecular Formular: C12H15ClO
• Molecular Mass: 210.6999
• Monoisotopic Mass: 210.08114278
• SMILES: O=C(c1ccc(cc1)C(C)(C)C)CCl
• Canonical SMILES: ClCC(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C12H15ClO/c1-12(2,3)10-6-4-9(5-7-10)11(14)8-13/h4-7H,8H2,1-3H3
• InChIKey: LTHPBRNHHJIQME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-tert-butylphenyl)-2-chloroethan-1-one
• IUPAC Traditional name: 1-(4-tert-butylphenyl)-2-chloroethanone
• Synonyms: 4-tert-Butylphenacyl chloride 97%; alpha-Chloro-4-tert-butylacetophenone; 4-tert-Butylphenacyl chloride; 4'-tert-Butyl-2-chloroacetophenone; 1-(4-tert-Butyl-phenyl)-2-chloro-ethanone; 4-叔丁基-2-氯苯乙酮

Database IDs

• CAS Number: 21886-62-4
• EC Number: 000-000-0
• MDL Number: MFCD00171621
• Beilstein Number: 1211242
• PubChem SID: 162077590
• PubChem CID: 229661

CALCULATED PROPERTIES

• Acid pKa: 15.475287
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6132934
• LogD (pH = 7.4): 3.6132934
• Log P: 3.6132934
• Molar Refractivity: 59.8799 cm^3
• Polarizability: 23.163273 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 38°C; 36°C; 36°C
• Boiling Point: 142-146°C/1mm; 142-146°C/1mm
• Refractive Index: 1.534; 1.5340
• Hydrophobicity(logP): 3.52

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%