3-(5-methyl-2-nitrophenoxy)propanoic acid

• ChemBase ID: 257030
• Molecular Formular: C10H11NO5
• Molecular Mass: 225.19804
• Monoisotopic Mass: 225.06372246
• SMILES: [N+](=O)(c1c(cc(cc1)C)OCCC(=O)O)[O-]
• Canonical SMILES: OC(=O)CCOc1cc(C)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C10H11NO5/c1-7-2-3-8(11(14)15)9(6-7)16-5-4-10(12)13/h2-3,6H,4-5H2,1H3,(H,12,13)
• InChIKey: YPGHSCYRNRGHAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-2-nitrophenoxy)propanoic acid
• IUPAC Traditional name: 3-(5-methyl-2-nitrophenoxy)propanoic acid
• Synonyms: 3-(5-methyl-2-nitrophenoxy)propanoic acid

Database IDs

• MDL Number: MFCD09948263
• PubChem SID: 164312940
• PubChem CID: 24708627

CALCULATED PROPERTIES

• Acid pKa: 3.2768116
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.22086143
• LogD (pH = 7.4): -1.4469334
• Log P: 1.9839761
• Molar Refractivity: 55.6711 cm^3
• Polarizability: 20.802153 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 1.872

Product Information

• Purity: 95%