3-methyl-4-nitrophenyl acetate

• ChemBase ID: 796222
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: O(C(=O)C)c1cc(c(cc1)[N+](=O)[O-])C
• Canonical SMILES: CC(=O)Oc1ccc(c(c1)C)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO4/c1-6-5-8(14-7(2)11)3-4-9(6)10(12)13/h3-5H,1-2H3
• InChIKey: ZANBTPPDVPZODR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-nitrophenyl acetate
• IUPAC Traditional name: 3-methyl-4-nitrophenyl acetate
• Synonyms: 3-methyl-4-nitrophenyl acetate

Database IDs

• CAS Number: 79139-40-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0339124
• LogD (pH = 7.4): 2.0339124
• Log P: 2.0339124
• Molar Refractivity: 48.5521 cm^3
• Polarizability: 18.45985 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%