methyl 2-(2-nitrophenyl)acetate

• ChemBase ID: 816244
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: O(C(=O)Cc1c(cccc1)[N+](=O)[O-])C
• Canonical SMILES: COC(=O)Cc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO4/c1-14-9(11)6-7-4-2-3-5-8(7)10(12)13/h2-5H,6H2,1H3
• InChIKey: SWMFAAPTSMVULA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-nitrophenyl)acetate
• IUPAC Traditional name: methyl 2-(2-nitrophenyl)acetate
• Synonyms: METHYL (2-NITRO-PHENYL)-ACETATE

Database IDs

• CAS Number: 30095-98-8

CALCULATED PROPERTIES

• Acid pKa: 19.554485
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6968724
• LogD (pH = 7.4): 1.6968724
• Log P: 1.6968724
• Molar Refractivity: 48.4552 cm^3
• Polarizability: 18.54808 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%