1-iodo-2-methoxybenzene

• ChemBase ID: 89190
• Molecular Formular: C7H7IO
• Molecular Mass: 234.03435
• Monoisotopic Mass: 233.95416284
• SMILES: O(c1c(cccc1)I)C
• Canonical SMILES: COc1ccccc1I
• InChI: InChI=1S/C7H7IO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3
• InChIKey: DVQWNQBEUKXONL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-2-methoxybenzene
• IUPAC Traditional name: 1-iodo-2-methoxybenzene
• Synonyms: o-IODOANISOLE; 2-Iodophenyl methyl ether; 2-Iodoanisole; 2-Methoxyiodobenzene; 2-Iodoanisole; 2-碘苯甲醚; 邻甲氧基碘代苯; 邻碘苯甲醚; 2-碘苯甲醚

Database IDs

• CAS Number: 529-28-2
• EC Number: 208-456-4
• MDL Number: MFCD00001039
• Beilstein Number: 1860243
• Merck Index: 145028
• PubChem SID: 24855237; 162076073
• PubChem CID: 68257

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: 18.019573 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 125-126 °C/19 mmHg(lit.); 125-126°C/19mm; 240-242°C
• Flash Point: >110°C(230°F); 113 °C; 113°C; 235.4 °F
• Density: 1.799; 1.799 g/mL at 25 °C(lit.); 1.800
• Refractive Index: 1.622; 1.6220; n20/D 1.622(lit.)

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; R:36/37/38
• Safety Statements: 26-36; 26-37; S:20-25-26-37/39
• 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%; 99%
• Linear Formula: IC6H4OCH3

DETAILS

MP Biomedicals - 05202850

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 252786

Packaging
25, 100 g in glass bottle