methyl 3-iodo-4-phenoxybenzoate

• ChemBase ID: 58718
• Molecular Formular: C14H11IO3
• Molecular Mass: 354.13981
• Monoisotopic Mass: 353.97529221
• SMILES: C(=O)(c1cc(c(Oc2ccccc2)cc1)I)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)I)Oc1ccccc1
• InChI: InChI=1S/C14H11IO3/c1-17-14(16)10-7-8-13(12(15)9-10)18-11-5-3-2-4-6-11/h2-9H,1H3
• InChIKey: GVEOVGCAYLUZEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02912489
• PubChem SID: 162063481
• PubChem CID: 1012806

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4059544
• LogD (pH = 7.4): 4.4059544
• Log P: 4.4059544
• Molar Refractivity: 77.6866 cm^3
• Polarizability: 30.192589 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false