(2,4-dimethoxyphenyl)(2-methoxyphenyl)methanone

• ChemBase ID: 134631
• Molecular Formular: C16H16O4
• Molecular Mass: 272.29584
• Monoisotopic Mass: 272.10485899
• SMILES: COc1ccc(c(c1)OC)C(=O)c1ccccc1OC
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)c1ccccc1OC
• InChI: InChI=1S/C16H16O4/c1-18-11-8-9-13(15(10-11)20-3)16(17)12-6-4-5-7-14(12)19-2/h4-10H,1-3H3
• InChIKey: FUGHBBQOPVKADC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-dimethoxyphenyl)(2-methoxyphenyl)methanone
• IUPAC Traditional name: (2,4-dimethoxyphenyl)(2-methoxyphenyl)methanone
• Synonyms: 2,2′,4-Trimethoxybenzophenone

Database IDs

• CAS Number: 33077-87-1
• MDL Number: MFCD01098829
• PubChem SID: 162228907; 24881489
• PubChem CID: 3507164

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.959585
• LogD (pH = 7.4): 2.959585
• Log P: 2.959585
• Molar Refractivity: 76.0231 cm^3
• Polarizability: 29.529716 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55.5-59.5 °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: CH3OC6H3(OCH3)COC6H4OCH3