4-nitrophenyl (1-13C,2H3)acetate

• ChemBase ID: 175276
• Molecular Formular: C8H7NO4
• Molecular Mass: 182.13813484
• Monoisotopic Mass: 182.04086255
• SMILES: c1cc(ccc1O[13C](=O)C)[N+](=O)[O-]
• Canonical SMILES: C[13C](=O)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3/i6+1
• InChIKey: QAUUDNIGJSLPSX-PTQBSOBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl (1-^1^3C,^2H₃)acetate
• IUPAC Traditional name: 4-nitrophenyl (1-^1^3C,^2H₃)acetate
• Synonyms: p-Nitro-phenol Acetate-13C,d3; 4-Nitrophenyl Acetate-13C,d3; NSC 2633-13C,d3; p-Acetoxynitrobenzene-13C,d3; p-Nitrobenzene Acetate-13C,d3; p-Nitrophenol Acetate-13C,d3; p-Nitrophenyl Acetate-13C,d3

Database IDs

• PubChem SID: 164231186
• PubChem CID: 71751070

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.520491
• LogD (pH = 7.4): 1.520491
• Log P: 1.520491
• Molar Refractivity: 44.5151 cm^3
• Polarizability: 16.708776 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow Solid