(3-bromo-6-methoxy-2-methylphenyl)(2,3,4-trimethoxy-6-methylphenyl)methanone

• ChemBase ID: 157218
• Molecular Formular: C19H21BrO5
• Molecular Mass: 409.27104
• Monoisotopic Mass: 408.05723577
• SMILES: Cc1cc(c(c(c1C(=O)c1c(c(ccc1OC)Br)C)OC)OC)OC
• Canonical SMILES: COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C
• InChI: InChI=1S/C19H21BrO5/c1-10-9-14(23-4)18(24-5)19(25-6)15(10)17(21)16-11(2)12(20)7-8-13(16)22-3/h7-9H,1-6H3
• InChIKey: AMSPWOYQQAWRRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-6-methoxy-2-methylphenyl)(2,3,4-trimethoxy-6-methylphenyl)methanone
• IUPAC Traditional name: (3-bromo-6-methoxy-2-methylphenyl)(2,3,4-trimethoxy-6-methylphenyl)methanone
• Synonyms: (3-Bromo-6-methoxy-2-methylphenyl)(2,3,4-trimethoxy-6-methylphenyl)methanone; 3′-Bromo-2,3,4,6′-tetramethoxy-2′,6-dimethylbenzophenone; Metrafenone; (3-溴-6-甲氧基-2-甲苯基)(2,3,4-三甲氧基-6-甲苯基)甲酮; 3′-溴-2,3,4,6′-四甲氧基-2′,6-二甲基二苯甲酮; 苯菌酮

Database IDs

• MDL Number: MFCD08273825
• PubChem SID: 162251355
• PubChem CID: 6451057

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.5975094
• LogD (pH = 7.4): 4.5975094
• Log P: 4.5975094
• Molar Refractivity: 100.1915 cm^3
• Polarizability: 38.38215 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C19H21BrO5

DETAILS

Sigma Aldrich - 32964

Legal Information
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