2-(3-methyl-4-nitrophenoxy)butanoic acid

• ChemBase ID: 25691
• Molecular Formular: C11H13NO5
• Molecular Mass: 239.22462
• Monoisotopic Mass: 239.07937252
• SMILES: [N+](=O)(c1c(cc(OC(C(=O)O)CC)cc1)C)[O-]
• Canonical SMILES: CCC(C(=O)O)Oc1ccc(c(c1)C)[N+](=O)[O-]
• InChI: InChI=1S/C11H13NO5/c1-3-10(11(13)14)17-8-4-5-9(12(15)16)7(2)6-8/h4-6,10H,3H2,1-2H3,(H,13,14)
• InChIKey: JCYZYNZBXPNNEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-4-nitrophenoxy)butanoic acid
• IUPAC Traditional name: 2-(3-methyl-4-nitrophenoxy)butanoic acid
• Synonyms: 2-(3-Methyl-4-nitrophenoxy)butanoic acid

Database IDs

• MDL Number: MFCD03422239
• PubChem SID: 160988998
• PubChem CID: 19619673

CALCULATED PROPERTIES

• Acid pKa: 2.951848
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.33199534
• LogD (pH = 7.4): -0.6417858
• Log P: 2.8382502
• Molar Refractivity: 59.9896 cm^3
• Polarizability: 22.619568 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false