1-(3-iodophenyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 799077
• Molecular Formular: C10H9IO2
• Molecular Mass: 288.08173
• Monoisotopic Mass: 287.96472753
• SMILES: C1(CC1)(C(=O)O)c1cc(ccc1)I
• Canonical SMILES: Ic1cccc(c1)C1(CC1)C(=O)O
• InChI: InChI=1S/C10H9IO2/c11-8-3-1-2-7(6-8)10(4-5-10)9(12)13/h1-3,6H,4-5H2,(H,12,13)
• InChIKey: SXMQFQMUDWKMMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-iodophenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(3-iodophenyl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(3-iodophenyl)cyclopropanecarboxylic acid

Database IDs

• CAS Number: 124276-85-3

CALCULATED PROPERTIES

• Acid pKa: 3.1918297
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.89024925
• LogD (pH = 7.4): -0.27165574
• Log P: 3.1752133
• Molar Refractivity: 58.0014 cm^3
• Polarizability: 22.693188 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%