2,2-dichloro-N-(3-chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)acetamide

• ChemBase ID: 158348
• Molecular Formular: C12H6Cl3NO3
• Molecular Mass: 318.53994
• Monoisotopic Mass: 316.9413261
• SMILES: c1ccc2c(c1)C(=O)C(=C(C2=O)Cl)NC(=O)C(Cl)Cl
• Canonical SMILES: O=C(C(Cl)Cl)NC1=C(Cl)C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C12H6Cl3NO3/c13-7-8(16-12(19)11(14)15)10(18)6-4-2-1-3-5(6)9(7)17/h1-4,11H,(H,16,19)
• InChIKey: ZIEWAMOXCOLNSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloro-N-(3-chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)acetamide
• IUPAC Traditional name: quinonamid
• Synonyms: Quinonamid; 克藻胺

Database IDs

• CAS Number: 27541-88-4
• EC Number: 248-516-7
• MDL Number: MFCD00055482
• Beilstein Number: 2146844
• PubChem SID: 162252484; 24869193
• PubChem CID: 94382

CALCULATED PROPERTIES

• Acid pKa: 12.093665
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8278065
• LogD (pH = 7.4): 1.8277988
• Log P: 1.8278066
• Molar Refractivity: 74.019 cm^3
• Polarizability: 27.46093 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C12H6Cl3NO3

DETAILS

Sigma Aldrich - 45652

Legal Information
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