4-(4-chloro-2-nitrophenoxy)benzoic acid

• ChemBase ID: 232183
• Molecular Formular: C13H8ClNO5
• Molecular Mass: 293.65932
• Monoisotopic Mass: 293.00910004
• SMILES: c1([N+](=O)[O-])c(Oc2ccc(C(=O)O)cc2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)[N+](=O)[O-])Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H8ClNO5/c14-9-3-6-12(11(7-9)15(18)19)20-10-4-1-8(2-5-10)13(16)17/h1-7H,(H,16,17)
• InChIKey: JFUDQCDZOOLCLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chloro-2-nitrophenoxy)benzoic acid
• IUPAC Traditional name: 4-(4-chloro-2-nitrophenoxy)benzoic acid
• Synonyms: 4-(4-Chloro-2-nitro-phenoxy)-benzoic acid

Database IDs

• MDL Number: MFCD04606943
• PubChem SID: 164288093
• PubChem CID: 2442252

CALCULATED PROPERTIES

• Acid pKa: 4.292486
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4435656
• LogD (pH = 7.4): 0.70669353
• Log P: 3.6751447
• Molar Refractivity: 71.6845 cm^3
• Polarizability: 26.845068 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.159

Product Information

• Purity: 95%