1-(2-acetylphenyl)ethan-1-one

• ChemBase ID: 139858
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: CC(=O)c1ccccc1C(=O)C
• Canonical SMILES: CC(=O)c1ccccc1C(=O)C
• InChI: InChI=1S/C10H10O2/c1-7(11)9-5-3-4-6-10(9)8(2)12/h3-6H,1-2H3
• InChIKey: LVQFKRXRTXCQCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-acetylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-acetylphenyl)ethanone
• Synonyms: 1,2-Diacetylbenzene; 1,2-二乙酰苯

Database IDs

• CAS Number: 704-00-7
• EC Number: 211-877-6
• MDL Number: MFCD00008733
• Beilstein Number: 1862907
• PubChem SID: 24854529; 24858988; 162234106
• PubChem CID: 35459

CALCULATED PROPERTIES

• Acid pKa: 15.221331
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0885409
• LogD (pH = 7.4): 1.0885408
• Log P: 1.0885409
• Molar Refractivity: 46.8636 cm^3
• Polarizability: 17.796236 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-41 °C; 39-41 °C(lit.)
• Boiling Point: 110 °C/0.1 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Fluorescence: λex 355 nm; λem 455 nm (Amine adducts)

Safety Information

• RTECS: KM5782637
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (GC); 99%
• Grade: for fluorescence
• Linear Formula: C6H4(COCH3)2

DETAILS

Sigma Aldrich - 242039

Packaging
100, 500 mg in glass bottle

Sigma Aldrich - 31535

Other Notes
Fluorogenic reagent for the determination of amines, amino acids and proteins (in particular taurine, histamine, ornithine and lysine)1; Selective determination of lysine2