benzyl 4-iodobenzoate

• ChemBase ID: 69267
• Molecular Formular: C14H11IO2
• Molecular Mass: 338.14041
• Monoisotopic Mass: 337.98037759
• SMILES: C(=O)(c1ccc(cc1)I)OCc1ccccc1
• Canonical SMILES: Ic1ccc(cc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C14H11IO2/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9H,10H2
• InChIKey: MSSYFJWOCVCQJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-iodobenzoate
• IUPAC Traditional name: benzyl 4-iodobenzoate
• Synonyms: Benzyl 4-iodobenzoate

Database IDs

• CAS Number: 136618-42-3
• MDL Number: MFCD18072656
• PubChem SID: 162034994
• PubChem CID: 22254485

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6301403
• LogD (pH = 7.4): 4.6301403
• Log P: 4.6301403
• Molar Refractivity: 76.0584 cm^3
• Polarizability: 29.386318 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%