1-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)ethane-1,2-dione

• ChemBase ID: 147607
• Molecular Formular: C16H13ClO4
• Molecular Mass: 304.72502
• Monoisotopic Mass: 304.05023658
• SMILES: COc1ccc(cc1OC)C(=O)C(=O)c1ccccc1Cl
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C16H13ClO4/c1-20-13-8-7-10(9-14(13)21-2)15(18)16(19)11-5-3-4-6-12(11)17/h3-9H,1-2H3
• InChIKey: ULVSCSFZMZRZHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)ethane-1,2-dione
• IUPAC Traditional name: 1-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)ethane-1,2-dione
• Synonyms: 1-(2-Chlorophenyl)-2-(3,4-dimethoxyphenyl)ethane-1,2-dione; 2-Chloro-3′,4′-dimethoxybenzil; 1-(2-氯苯基)-2-(3,4-二甲氧基苯基)乙烷-1,2-二酮; 2-氯-3′,4′-二甲氧基苯偶酰

Database IDs

• CAS Number: 56159-70-7
• MDL Number: MFCD00037469
• PubChem SID: 24878591; 162241794
• PubChem CID: 92036

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5334287
• LogD (pH = 7.4): 3.5334287
• Log P: 3.5334287
• Molar Refractivity: 79.804 cm^3
• Polarizability: 30.646723 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-123 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 97%
• Linear Formula: ClC6H4(CO)2C6H3(OCH3)2

DETAILS

Sigma Aldrich - 542229

Packaging
25, 500 g in glass bottle