2-(3-methyl-2-nitrophenyl)acetic acid

• ChemBase ID: 78293
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: [N+](=O)(c1c(cccc1C)CC(=O)O)[O-]
• Canonical SMILES: OC(=O)Cc1cccc(c1[N+](=O)[O-])C
• InChI: InChI=1S/C9H9NO4/c1-6-3-2-4-7(5-8(11)12)9(6)10(13)14/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: MFWFLUXZQHVVHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-2-nitrophenyl)acetic acid
• IUPAC Traditional name: (3-methyl-2-nitrophenyl)acetic acid
• Synonyms: 3-(Carboxymethyl)-2-nitrotoluene; 2-(Carboxymethyl)-6-methylnitrobenzene; 3-Methyl-2-nitrophenylacetic acid

Database IDs

• PubChem SID: 162104452
• PubChem CID: 13778936

CALCULATED PROPERTIES

• Acid pKa: 3.298555
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.11982661
• LogD (pH = 7.4): -1.3620068
• Log P: 2.0643997
• Molar Refractivity: 49.7315 cm^3
• Polarizability: 18.239937 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Keep Cold