(2,4-diethoxyphenyl)(phenyl)methanone

• ChemBase ID: 151684
• Molecular Formular: C17H18O3
• Molecular Mass: 270.32302
• Monoisotopic Mass: 270.12559444
• SMILES: CCOc1ccc(c(c1)OCC)C(=O)c1ccccc1
• Canonical SMILES: CCOc1cc(OCC)ccc1C(=O)c1ccccc1
• InChI: InChI=1S/C17H18O3/c1-3-19-14-10-11-15(16(12-14)20-4-2)17(18)13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3
• InChIKey: HHUPOXQKDQXOSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-diethoxyphenyl)(phenyl)methanone
• IUPAC Traditional name: (2,4-diethoxyphenyl)(phenyl)methanone
• Synonyms: 2,4-Diethoxybenzophenone; 2,4-二乙氧基苯甲酮

Database IDs

• CAS Number: 135330-07-3
• MDL Number: MFCD03701620
• PubChem SID: 24880623; 162245834
• PubChem CID: 5102535

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8308723
• LogD (pH = 7.4): 3.8308723
• Log P: 3.8308723
• Molar Refractivity: 79.0571 cm^3
• Polarizability: 30.700445 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-60 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: C6H5C(O)C6H3(OC2H5)2

DETAILS

Sigma Aldrich - 571296

Packaging
5 g in glass bottle