bis(3-methoxyphenyl)ethane-1,2-dione

• ChemBase ID: 148244
• Molecular Formular: C16H14O4
• Molecular Mass: 270.27996
• Monoisotopic Mass: 270.08920893
• SMILES: COc1cccc(c1)C(=O)C(=O)c1cccc(c1)OC
• Canonical SMILES: COc1cccc(c1)C(=O)C(=O)c1cccc(c1)OC
• InChI: InChI=1S/C16H14O4/c1-19-13-7-3-5-11(9-13)15(17)16(18)12-6-4-8-14(10-12)20-2/h3-10H,1-2H3
• InChIKey: PJGXOGKIVAJFTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(3-methoxyphenyl)ethane-1,2-dione
• IUPAC Traditional name: bis(3-methoxyphenyl)ethane-1,2-dione
• Synonyms: 3,3′-Dimethoxybenzil; 3,3'-Dimethoxydibenzoyl; 3,3'-Dimethoxybenzil; 3,3′-二甲氧基苯偶酰; 3,3'-二甲氧基苯偶酰

Database IDs

• CAS Number: 40101-17-5
• EC Number: 254-793-5
• MDL Number: MFCD00038221
• Beilstein Number: 2382124
• PubChem SID: 162242420; 24863840
• PubChem CID: 123493

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: 28.736246 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-83°C; 82-84 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

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

Product Information

• Purity: 99%; 99+%
• Linear Formula: CH3OC6H4COCOC6H4OCH3

DETAILS

Sigma Aldrich - 381802

Packaging
1, 5 g in glass bottle