3-((3,4-Dihydroxy-5-nitrophenyl)methyl)-2,5-pentanedione

Base Information

• Chemical Name: 3-((3,4-Dihydroxy-5-nitrophenyl)methyl)-2,5-pentanedione
• CAS No.: 132759-68-3
• Molecular Formula: C12H13 N O6
• Molecular Weight: 267.2347
• DSSTox Substance ID: DTXSID40157749
• Nikkaji Number: J541.815A
• Wikidata: Q83025903
• ChEMBL ID: CHEMBL137554

Synonyms:OR 1246;OR-1246

Chemical Property of 3-((3,4-Dihydroxy-5-nitrophenyl)methyl)-2,5-pentanedione

Chemical Property:

• Vapor Pressure: 3.09E-08mmHg at 25°C
• Boiling Point: 436.7°C at 760 mmHg
• Flash Point: 184.4°C
• Density: 1.394g/cm³
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 267.07428713
• Heavy Atom Count: 19
• Complexity: 363

Purity/Quality:

Safty Information:

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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C(CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C(=O)C

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