2-(4-methyl-2-nitrophenoxy)acetic acid

• ChemBase ID: 25660
• Molecular Formular: C9H9NO5
• Molecular Mass: 211.17146
• Monoisotopic Mass: 211.04807239
• SMILES: [N+](=O)(c1c(OCC(=O)O)ccc(c1)C)[O-]
• Canonical SMILES: OC(=O)COc1ccc(cc1[N+](=O)[O-])C
• InChI: InChI=1S/C9H9NO5/c1-6-2-3-8(15-5-9(11)12)7(4-6)10(13)14/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: AWGKCXXVJHRDRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-2-nitrophenoxy)acetic acid
• IUPAC Traditional name: 4-methyl-2-nitrophenoxyacetic acid
• Synonyms: (4-Methyl-2-nitrophenoxy)acetic acid

Database IDs

• MDL Number: MFCD03422205
• PubChem SID: 160988967
• PubChem CID: 16771997

CALCULATED PROPERTIES

• Acid pKa: 2.73922
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.946258
• LogD (pH = 7.4): -1.7515469
• Log P: 1.7469634
• Molar Refractivity: 50.9717 cm^3
• Polarizability: 18.9858 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false