bis(2,4-dimethoxyphenyl)methanone

• ChemBase ID: 134630
• Molecular Formular: C17H18O5
• Molecular Mass: 302.32182
• Monoisotopic Mass: 302.11542368
• SMILES: COc1ccc(c(c1)OC)C(=O)c1ccc(cc1OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)c1ccc(cc1OC)OC
• InChI: InChI=1S/C17H18O5/c1-19-11-5-7-13(15(9-11)21-3)17(18)14-8-6-12(20-2)10-16(14)22-4/h5-10H,1-4H3
• InChIKey: QGPPRNDMALFDHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2,4-dimethoxyphenyl)methanone
• IUPAC Traditional name: bis(2,4-dimethoxyphenyl)methanone
• Synonyms: 2,2′,4,4′-Tetramethoxybenzophenone

Database IDs

• CAS Number: 3555-85-9
• MDL Number: MFCD00128892
• PubChem SID: 162228906; 24881485
• PubChem CID: 815404

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8019137
• LogD (pH = 7.4): 2.8019137
• Log P: 2.8019137
• Molar Refractivity: 82.4863 cm^3
• Polarizability: 32.054535 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-142 °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: (H3CO)2C6H3COC6H3(OCH3)2