1-(dimethoxymethyl)-2-fluoro-4-iodobenzene

• ChemBase ID: 94698
• Molecular Formular: C9H10FIO2
• Molecular Mass: 296.0773732
• Monoisotopic Mass: 295.97095578
• SMILES: Ic1ccc(c(c1)F)C(OC)OC
• Canonical SMILES: COC(c1ccc(cc1F)I)OC
• InChI: InChI=1S/C9H10FIO2/c1-12-9(13-2)7-4-3-6(11)5-8(7)10/h3-5,9H,1-2H3
• InChIKey: XRTGMMWTCFKBPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethoxymethyl)-2-fluoro-4-iodobenzene
• IUPAC Traditional name: 1-(dimethoxymethyl)-2-fluoro-4-iodobenzene
• Synonyms: 1-(Dimethoxymethyl)-2-fluoro-4-iodobenzene; 2-Fluoro-4-iodobenzaldehyde dimethyl acetal

Database IDs

• MDL Number: MFCD09839226
• PubChem SID: 162081352
• PubChem CID: 26985487

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1995716
• LogD (pH = 7.4): 3.1995716
• Log P: 3.1995716
• Molar Refractivity: 56.9851 cm^3
• Polarizability: 22.254257 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant