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

• ChemBase ID: 232795
• Molecular Formular: C14H10ClNO6
• Molecular Mass: 323.6853
• Monoisotopic Mass: 323.01966473
• SMILES: c1([N+](=O)[O-])c(Oc2c(cc(C(=O)O)cc2)OC)ccc(c1)Cl
• Canonical SMILES: COc1cc(ccc1Oc1ccc(cc1[N+](=O)[O-])Cl)C(=O)O
• InChI: InChI=1S/C14H10ClNO6/c1-21-13-6-8(14(17)18)2-4-12(13)22-11-5-3-9(15)7-10(11)16(19)20/h2-7H,1H3,(H,17,18)
• InChIKey: WOCRDYXNUSMNTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04625514
• PubChem SID: 164288705
• PubChem CID: 2405242

CALCULATED PROPERTIES

• Acid pKa: 4.0716825
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0766795
• LogD (pH = 7.4): 0.40095007
• Log P: 3.5174735
• Molar Refractivity: 78.1477 cm^3
• Polarizability: 29.404055 Å^3
• Polar Surface Area: 101.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.947

Product Information

• Purity: 95%