4-fluoro-3-iodobenzaldehyde

• ChemBase ID: 43755
• Molecular Formular: C7H4FIO
• Molecular Mass: 250.0089332
• Monoisotopic Mass: 249.92909097
• SMILES: c1(c(ccc(c1)C=O)F)I
• Canonical SMILES: O=Cc1ccc(c(c1)I)F
• InChI: InChI=1S/C7H4FIO/c8-6-2-1-5(4-10)3-7(6)9/h1-4H
• InChIKey: DGUYWJGDFCRUHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-iodobenzaldehyde
• IUPAC Traditional name: 4-fluoro-3-iodobenzaldehyde
• Synonyms: 2-Fluoro-5-formyl-1-iodobenzene; 4-Fluoro-3-iodobenzaldehyde; 4-Fluoro-3-iodobenzenecarbaldehyde

Database IDs

• CAS Number: 227609-88-3
• MDL Number: MFCD08236850
• PubChem SID: 162048518
• PubChem CID: 10308073

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7573946
• LogD (pH = 7.4): 2.7573946
• Log P: 2.7573946
• Molar Refractivity: 46.2209 cm^3
• Polarizability: 17.311903 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 °C; 67°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%