2-(2-nitrophenoxy)butanoic acid

• ChemBase ID: 25704
• Molecular Formular: C10H11NO5
• Molecular Mass: 225.19804
• Monoisotopic Mass: 225.06372246
• SMILES: [N+](=O)(c1c(OC(C(=O)O)CC)cccc1)[O-]
• Canonical SMILES: CCC(C(=O)O)Oc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C10H11NO5/c1-2-8(10(12)13)16-9-6-4-3-5-7(9)11(14)15/h3-6,8H,2H2,1H3,(H,12,13)
• InChIKey: BZJNECLYYSXWTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-nitrophenoxy)butanoic acid
• IUPAC Traditional name: 2-(2-nitrophenoxy)butanoic acid
• Synonyms: 2-(2-Nitrophenoxy)butanoic acid

Database IDs

• MDL Number: MFCD03422254
• PubChem SID: 160989011
• PubChem CID: 18796218

CALCULATED PROPERTIES

• Acid pKa: 2.8074474
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.30958134
• LogD (pH = 7.4): -1.1686283
• Log P: 2.3248286
• Molar Refractivity: 54.9484 cm^3
• Polarizability: 20.872768 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