3-iodo-4-(3-methylbutoxy)benzoic acid

• ChemBase ID: 796991
• Molecular Formular: C12H15IO3
• Molecular Mass: 334.15017
• Monoisotopic Mass: 334.00659234
• SMILES: c1(C(=O)O)cc(c(cc1)OCCC(C)C)I
• Canonical SMILES: CC(CCOc1ccc(cc1I)C(=O)O)C
• InChI: InChI=1S/C12H15IO3/c1-8(2)5-6-16-11-4-3-9(12(14)15)7-10(11)13/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)
• InChIKey: GLUJOHCXVJVKQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-4-(3-methylbutoxy)benzoic acid
• IUPAC Traditional name: 3-iodo-4-(3-methylbutoxy)benzoic acid
• Synonyms: 3-Iodo-4-(isopentyloxy)benzoic acid

Database IDs

• CAS Number: 1131614-43-1

CALCULATED PROPERTIES

• Acid pKa: 4.237211
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7294865
• LogD (pH = 7.4): 1.0052246
• Log P: 4.01302
• Molar Refractivity: 71.5621 cm^3
• Polarizability: 27.742496 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%