ethyl 3-iodo(1,2,3,4,5,6-13C6)benzoate

• ChemBase ID: 168616
• Molecular Formular: C9H9IO2
• Molecular Mass: 282.02695903
• Monoisotopic Mass: 281.98485656
• SMILES: [13cH]1[13cH][13c]([13cH][13c]([13cH]1)C(=O)OCC)I
• Canonical SMILES: CCOC(=O)[13c]1[13cH][13cH][13cH][13c]([13cH]1)I
• InChI: InChI=1S/C9H9IO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3/i3+1,4+1,5+1,6+1,7+1,8+1
• InChIKey: POGCXCWRMMXDAQ-LSYAIDEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-iodo(1,2,3,4,5,6-^1^3C₆)benzoate
• IUPAC Traditional name: ethyl 3-iodo(1,2,3,4,5,6-^1^3C₆)benzoate
• Synonyms: 3-Iodobenzoic Acid-13C6 Ethyl Ester; 3-(Ethoxycarbonyl)iodobenzene-13C6; 3-(Ethoxycarbonyl)phenyl-13C6 Iodide; Ethyl 3-Iodobenzoate-13C6; Ethyl m-Iodobenzoate-13C6; Ethyl 3-Iodobenzoate-13C6

Database IDs

• PubChem SID: 162262748
• PubChem CID: 71316611

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2624753
• LogD (pH = 7.4): 3.2624753
• Log P: 3.2624753
• Molar Refractivity: 56.1944 cm^3
• Polarizability: 21.785467 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true