1-(2-iodophenyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 88364
• Molecular Formular: C10H9IO2
• Molecular Mass: 288.08173
• Monoisotopic Mass: 287.96472753
• SMILES: O=C(C1(c2ccccc2I)CC1)O
• Canonical SMILES: OC(=O)C1(CC1)c1ccccc1I
• InChI: InChI=1S/C10H9IO2/c11-8-4-2-1-3-7(8)10(5-6-10)9(12)13/h1-4H,5-6H2,(H,12,13)
• InChIKey: SPKWYBISQDBMIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-iodophenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(2-iodophenyl)cyclopropane-1-carboxylic acid
• Synonyms: 1-Carboxy-1-(2-iodophenyl)cyclopropane; 1-(2-Iodophenyl)cyclopropane-1-carboxylic acid; 1-(2-iodophenyl)cyclopropanecarboxylic acid

Database IDs

• CAS Number: 124276-93-3
• PubChem SID: 162104586
• PubChem CID: 20026190

CALCULATED PROPERTIES

• Acid pKa: 3.1564562
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8571257
• LogD (pH = 7.4): -0.27757937
• Log P: 3.1752133
• Molar Refractivity: 58.0014 cm^3
• Polarizability: 22.694359 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold

Product Information

• Purity: 98%