methyl 2-iodo-5-methoxybenzoate

• ChemBase ID: 292371
• Molecular Formular: C9H9IO3
• Molecular Mass: 292.07043
• Monoisotopic Mass: 291.95964215
• SMILES: COC(=O)c1c(I)ccc(OC)c1
• Canonical SMILES: COc1ccc(c(c1)C(=O)OC)I
• InChI: InChI=1S/C9H9IO3/c1-12-6-3-4-8(10)7(5-6)9(11)13-2/h3-5H,1-2H3
• InChIKey: RDRCCNSFEFSPTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-iodo-5-methoxybenzoate
• IUPAC Traditional name: methyl 2-iodo-5-methoxybenzoate
• Synonyms: Methyl 2-iodo-5-methoxybenzoate

Database IDs

• CAS Number: 857599-37-2
• PubChem SID: 180677902
• PubChem CID: 70701075

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.747996
• LogD (pH = 7.4): 2.747996
• Log P: 2.747996
• Molar Refractivity: 57.909 cm^3
• Polarizability: 22.553898 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%