(acetyloxy)(2-methoxy-4-nitrophenyl)methyl acetate

• ChemBase ID: 42995
• Molecular Formular: C12H13NO7
• Molecular Mass: 283.23412
• Monoisotopic Mass: 283.06920176
• SMILES: c1c(cc(c(c1)C(OC(=O)C)OC(=O)C)OC)[N+](=O)[O-]
• Canonical SMILES: COc1cc(ccc1C(OC(=O)C)OC(=O)C)[N+](=O)[O-]
• InChI: InChI=1S/C12H13NO7/c1-7(14)19-12(20-8(2)15)10-5-4-9(13(16)17)6-11(10)18-3/h4-6,12H,1-3H3
• InChIKey: GMHRDXGOIVQOSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (acetyloxy)(2-methoxy-4-nitrophenyl)methyl acetate
• IUPAC Traditional name: (acetyloxy)(2-methoxy-4-nitrophenyl)methyl acetate
• Synonyms: (Acetyloxy)(2-methoxy-4-nitrophenyl)methyl acetate

Database IDs

• CAS Number: 198821-77-1
• MDL Number: MFCD04973961
• PubChem SID: 162047758
• PubChem CID: 11572756

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5062358
• LogD (pH = 7.4): 1.5062358
• Log P: 1.5062358
• Molar Refractivity: 65.9947 cm^3
• Polarizability: 25.64412 Å^3
• Polar Surface Area: 107.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%