1-iodo-4-methoxybenzene

• ChemBase ID: 89189
• Molecular Formular: C7H7IO
• Molecular Mass: 234.03435
• Monoisotopic Mass: 233.95416284
• SMILES: Ic1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)I
• InChI: InChI=1S/C7H7IO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3
• InChIKey: SYSZENVIJHPFNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-4-methoxybenzene
• IUPAC Traditional name: benzene, 1-iodo-4-methoxy-
• Synonyms: 1-Iodo-4-methoxybenzene; 4-Iodoanisole; 4-Iodophenyl methyl ether; 4-Methoxyiodobenzene; 4-Iodoanisole; p-IODOANISOLE; 4-碘苯甲醚; 对甲氧基碘代苯; 对碘苯甲醚; 4-碘苯甲醚

Database IDs

• CAS Number: 696-62-8
• EC Number: 211-798-7
• MDL Number: MFCD00001056
• Beilstein Number: 1906692
• PubChem SID: 162076072; 24880554; 24896119
• PubChem CID: 69676

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.744519
• LogD (pH = 7.4): 2.744519
• Log P: 2.744519
• Molar Refractivity: 45.8837 cm^3
• Polarizability: 18.008858 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-52°C; 48-53°C; 50-52 °C; 50-53 °C(lit.)
• Boiling Point: 237 °C/726 mmHg(lit.); 240°C; 240°C
• Flash Point: >110°C; >110°C(230°F); 112 °C; 233.6 °F

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥96.0% (GC); 97%; 98%; 98+%
• Grade: purum
• Linear Formula: IC6H4OCH3

DETAILS

MP Biomedicals - 05212531

MP Biomedicals Rare Chemical collection

Sigma Aldrich - I7608

Packaging
25, 100 g in glass bottle

REFERENCES

• For use in the 'ligandless' Suzuki cross-coupling with arylboronic acids, see: Org. Synth., 75, 61 (1997).