2-ethoxy-1,2-diphenylethan-1-one

• ChemBase ID: 150020
• Molecular Formular: C16H16O2
• Molecular Mass: 240.29704
• Monoisotopic Mass: 240.11502975
• SMILES: CCOC(c1ccccc1)C(=O)c1ccccc1
• Canonical SMILES: CCOC(C(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H16O2/c1-2-18-16(14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13/h3-12,16H,2H2,1H3
• InChIKey: KMNCBSZOIQAUFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-1,2-diphenylethan-1-one
• IUPAC Traditional name: 2-ethoxy-1,2-diphenylethanone
• Synonyms: O-Ethylbenzoin; α-Ethoxy-α-phenylacetophenone; 2-Ethoxy-2-phenylacetophenone; Benzoin ethyl ether; 安息香乙醚; 2-乙氧基-2-苯基乙酰苯; 安息香乙醚; 苯偶姻乙醚

Database IDs

• CAS Number: 574-09-4
• EC Number: 209-366-8
• MDL Number: MFCD00009242
• Beilstein Number: 2053926
• Merck Index: 141093
• PubChem SID: 162244182; 24850393
• PubChem CID: 101778

CALCULATED PROPERTIES

• Acid pKa: 16.136126
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6500092
• LogD (pH = 7.4): 3.6500092
• Log P: 3.6500092
• Molar Refractivity: 72.0207 cm^3
• Polarizability: 28.045847 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-59°C; 59-61 °C(lit.)
• Boiling Point: 194-195°C/20mm

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077; UN3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 43-50/53; 50/53
• Safety Statements: 36/37-60-61; 60-61
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H400-H410; H317-H400
• GHS Precautionary statements: P273-P264-P301+P310-P321-P405-P501A; P273-P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%; 98%
• Linear Formula: C6H5COCH(OC2H5)C6H5

DETAILS

Sigma Aldrich - 172006

Packaging
50 g in poly bottle