(acetyloxy)[2-(acetyloxy)-4-nitrophenyl]methyl acetate

• ChemBase ID: 159047
• Molecular Formular: C13H13NO8
• Molecular Mass: 311.24422
• Monoisotopic Mass: 311.06411638
• SMILES: c1c(ccc(c1OC(=O)C)C(OC(=O)C)OC(=O)C)[N+](=O)[O-]
• Canonical SMILES: CC(=O)Oc1cc(ccc1C(OC(=O)C)OC(=O)C)[N+](=O)[O-]
• InChI: InChI=1S/C13H13NO8/c1-7(15)20-12-6-10(14(18)19)4-5-11(12)13(21-8(2)16)22-9(3)17/h4-6,13H,1-3H3
• InChIKey: QDNQRFYBDCYWBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (acetyloxy)[2-(acetyloxy)-4-nitrophenyl]methyl acetate
• IUPAC Traditional name: (acetyloxy)[2-(acetyloxy)-4-nitrophenyl]methyl acetate
• Synonyms: 1-[2-(Acetyloxy)-4-nitrophenyl]methanediol 1,1-Diacetate; 2-Hydroxy-4-nitro-toluene-α,α-diol Triacetate; 2-Acetoxy-4-nitro-benzaldiacetate

Database IDs

• CAS Number: 54362-25-3
• PubChem SID: 162253182
• PubChem CID: 29970596

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2711681
• LogD (pH = 7.4): 1.2711681
• Log P: 1.2711681
• Molar Refractivity: 70.6639 cm^3
• Polarizability: 27.616982 Å^3
• Polar Surface Area: 124.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol,
• Apperance: Off-White Powder