(4-methoxy-3-methylphenyl)(3-methylphenyl)methanone

• ChemBase ID: 156782
• Molecular Formular: C16H16O2
• Molecular Mass: 240.29704
• Monoisotopic Mass: 240.11502975
• SMILES: Cc1cccc(c1)C(=O)c1ccc(c(c1)C)OC
• Canonical SMILES: COc1ccc(cc1C)C(=O)c1cccc(c1)C
• InChI: InChI=1S/C16H16O2/c1-11-5-4-6-13(9-11)16(17)14-7-8-15(18-3)12(2)10-14/h4-10H,1-3H3
• InChIKey: BWPYBAJTDILQPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methoxy-3-methylphenyl)(3-methylphenyl)methanone
• IUPAC Traditional name: (4-methoxy-3-methylphenyl)(3-methylphenyl)methanone
• Synonyms: 3,3′-Dimethyl-4-methoxybenzophenone; Methoxyphenone; 3,3′-二甲基-4-甲氧基二苯甲酮; 苯甲酮

Database IDs

• CAS Number: 41295-28-7
• EC Number: 255-300-6
• MDL Number: MFCD00128925
• Beilstein Number: 1966899
• PubChem SID: 24861172; 162250919
• PubChem CID: 38839

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.30177
• LogD (pH = 7.4): 4.30177
• Log P: 4.30177
• Molar Refractivity: 73.1791 cm^3
• Polarizability: 28.043606 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: PC4961000
• German water hazard class: 2
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C16H16O2

DETAILS

Sigma Aldrich - 34354

Legal Information
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