2-(3-methyl-4-nitrophenyl)acetic acid

• ChemBase ID: 78291
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: [N+](=O)(c1ccc(cc1C)CC(=O)O)[O-]
• Canonical SMILES: OC(=O)Cc1ccc(c(c1)C)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO4/c1-6-4-7(5-9(11)12)2-3-8(6)10(13)14/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: NUYOXESWWGUDLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-4-nitrophenyl)acetic acid
• IUPAC Traditional name: (3-methyl-4-nitrophenyl)acetic acid
• Synonyms: 5-(Carboxymethyl)-2-nitrotoluene; 4-(Carboxymethyl)-2-methylnitrobenzene; 3-Methyl-4-nitrophenylacetic acid; 2-(3-methyl-4-nitrophenyl)acetic acid

Database IDs

• CAS Number: 143665-37-6
• MDL Number: MFCD11036394
• PubChem SID: 162043066
• PubChem CID: 10750354

CALCULATED PROPERTIES

• Acid pKa: 3.4669015
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.040928107
• LogD (pH = 7.4): -1.320609
• Log P: 2.0643997
• Molar Refractivity: 48.7273 cm^3
• Polarizability: 18.239637 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 97%