3-(4-chloro-2-nitrophenoxy)propanoic acid

• ChemBase ID: 276207
• Molecular Formular: C9H8ClNO5
• Molecular Mass: 245.61652
• Monoisotopic Mass: 245.00910004
• SMILES: [N+](=O)(c1cc(ccc1OCCC(=O)O)Cl)[O-]
• Canonical SMILES: OC(=O)CCOc1ccc(cc1[N+](=O)[O-])Cl
• InChI: InChI=1S/C9H8ClNO5/c10-6-1-2-8(7(5-6)11(14)15)16-4-3-9(12)13/h1-2,5H,3-4H2,(H,12,13)
• InChIKey: JEGFZQMHMZIUJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-2-nitrophenoxy)propanoic acid
• IUPAC Traditional name: 3-(4-chloro-2-nitrophenoxy)propanoic acid
• Synonyms: 3-(4-chloro-2-nitrophenoxy)propanoic acid

Database IDs

• MDL Number: MFCD09927811
• PubChem SID: 164332117
• PubChem CID: 24689692

CALCULATED PROPERTIES

• Acid pKa: 2.958884
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.42529947
• LogD (pH = 7.4): -1.404674
• Log P: 2.0745995
• Molar Refractivity: 55.4347 cm^3
• Polarizability: 21.024796 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 2.135

Product Information

• Purity: 95%