1-fluoro-2-iodo-3-methoxybenzene

• ChemBase ID: 93487
• Molecular Formular: C7H6FIO
• Molecular Mass: 252.0248132
• Monoisotopic Mass: 251.94474103
• SMILES: O(c1cccc(c1I)F)C
• Canonical SMILES: COc1cccc(c1I)F
• InChI: InChI=1S/C7H6FIO/c1-10-6-4-2-3-5(8)7(6)9/h2-4H,1H3
• InChIKey: CPTMVKLYWHEOMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-2-iodo-3-methoxybenzene
• IUPAC Traditional name: 1-fluoro-2-iodo-3-methoxybenzene
• Synonyms: 2-Fluoro-6-methoxyiodobenzene; 3-Fluoro-2-iodophenyl methyl ether; 3-Fluoro-2-iodoanisole; 1-Fluoro-2-iodo-3-methoxybenzene; 6-Fluoro-2-methoxyiodobenzene; 3-Fluoro-2-iodoanisole

Database IDs

• CAS Number: 7079-54-1
• MDL Number: MFCD03788539
• PubChem SID: 162080172
• PubChem CID: 2779316

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8872209
• LogD (pH = 7.4): 2.8872209
• Log P: 2.8872209
• Molar Refractivity: 46.1001 cm^3
• Polarizability: 17.906866 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 240°C/746mm
• Flash Point: >110 °C; >230 °F
• Density: 1.8; 1.859 g/mL at 25 °C
• Refractive Index: n20/D 1.597

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H6FIO

DETAILS

Sigma Aldrich - 736910

Packaging
1 g in glass bottle