methyl 4-iodo-3-methoxybenzoate

• ChemBase ID: 52929
• Molecular Formular: C9H9IO3
• Molecular Mass: 292.07043
• Monoisotopic Mass: 291.95964215
• SMILES: c1cc(c(cc1C(=O)OC)OC)I
• Canonical SMILES: COC(=O)c1ccc(c(c1)OC)I
• InChI: InChI=1S/C9H9IO3/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5H,1-2H3
• InChIKey: GALFBPQYWHBOPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-iodo-3-methoxybenzoate
• IUPAC Traditional name: methyl 4-iodo-3-methoxybenzoate
• Synonyms: Methyl 4-iodo-3-methoxybenzoate

Database IDs

• CAS Number: 35387-92-9
• MDL Number: MFCD07367493
• PubChem SID: 162057692
• PubChem CID: 11243290

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: 22.560505 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 54 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%