methyl 4-fluoro-3-iodobenzoate

• ChemBase ID: 98160
• Molecular Formular: C8H6FIO2
• Molecular Mass: 280.0349132
• Monoisotopic Mass: 279.93965565
• SMILES: O(C(=O)c1ccc(c(c1)I)F)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)I)F
• InChI: InChI=1S/C8H6FIO2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,1H3
• InChIKey: VVVNAJAWYUURAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-fluoro-3-iodobenzoate
• IUPAC Traditional name: methyl 4-fluoro-3-iodobenzoate
• Synonyms: Methyl 4-fluoro-3-iodobenzoate

Database IDs

• CAS Number: 1121586-29-5
• PubChem SID: 162084619
• PubChem CID: 53421332

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0483692
• LogD (pH = 7.4): 3.0483692
• Log P: 3.0483692
• Molar Refractivity: 51.6622 cm^3
• Polarizability: 19.880184 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 287.9°C/760mm
• Density: 1.823
• Refractive Index: 1.577

Safety Information

• Storage Warning: Harmful/Irritant