bis(4-methoxyphenyl)ethane-1,2-dione

• ChemBase ID: 136844
• Molecular Formular: C16H14O4
• Molecular Mass: 270.27996
• Monoisotopic Mass: 270.08920893
• SMILES: COc1ccc(cc1)C(=O)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)C(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C16H14O4/c1-19-13-7-3-11(4-8-13)15(17)16(18)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3
• InChIKey: YNANGXWUZWWFKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-methoxyphenyl)ethane-1,2-dione
• IUPAC Traditional name: bis(4-methoxyphenyl)ethane-1,2-dione
• Synonyms: 4,4'-Dimethoxybenzil; 4,4'-Dimethoxydibenzoyl; Anisil; p-Anisil; Di-p-anisoyl; 4,4′-Dimethoxybenzil; 茴香偶酰; 二对茴香酰; 对茴香偶酰; 4,4′-二甲氧基苯偶酰

Database IDs

• CAS Number: 1226-42-2
• EC Number: 214-960-5
• MDL Number: MFCD00008405
• Beilstein Number: 531345
• PubChem SID: 24849827; 162231112
• PubChem CID: 71043

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.929384
• LogD (pH = 7.4): 2.929384
• Log P: 2.929384
• Molar Refractivity: 74.9992 cm^3
• Polarizability: 28.735184 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-134 °C(lit.); 132-134°C

Safety Information

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

Pharmacology Properties

• Gene Information: human ... ACHE(43), BCHE(590), CES1(1066)

Product Information

• Purity: 98%; 98+%
• Linear Formula: CH3OC6H4COCOC6H4OCH3

DETAILS

Sigma Aldrich - 159611

Packaging
5 g in glass bottle