2-iodo-1,3-dimethoxybenzene

• ChemBase ID: 88163
• Molecular Formular: C8H9IO2
• Molecular Mass: 264.06033
• Monoisotopic Mass: 263.96472753
• SMILES: O(c1c(c(ccc1)OC)I)C
• Canonical SMILES: COc1cccc(c1I)OC
• InChI: InChI=1S/C8H9IO2/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5H,1-2H3
• InChIKey: WCYZALIKRBYPOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-1,3-dimethoxybenzene
• IUPAC Traditional name: 2-iodo-1,3-dimethoxybenzene
• Synonyms: 2-Iodo-1,3-dimethoxybenzene; 1,3-Dimethoxy-2-iodobenzene; 1-Iodo-2,6-dimethoxybenzene; 2,6-二甲氧基-1-碘苯

Database IDs

• CAS Number: 16932-44-8
• MDL Number: MFCD05865214
• PubChem SID: 24882913; 162075192
• PubChem CID: 11391407

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5868478
• LogD (pH = 7.4): 2.5868478
• Log P: 2.5868478
• Molar Refractivity: 52.3469 cm^3
• Polarizability: 20.594706 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-106 °C(lit.); 105-106°C°C

Safety Information

• Storage Warning: Toxic/Light Sensitive
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36-43
• Safety Statements: 26-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317-H319
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95+%; 97%
• Linear Formula: IC6H3(OCH3)2

DETAILS

Sigma Aldrich - 638137

Packaging
5 g in glass bottle