1-iodo-2,4-dimethoxybenzene

• ChemBase ID: 8414
• Molecular Formular: C8H9IO2
• Molecular Mass: 264.06033
• Monoisotopic Mass: 263.96472753
• SMILES: c1cc(c(cc1OC)OC)I
• Canonical SMILES: COc1ccc(c(c1)OC)I
• InChI: InChI=1S/C8H9IO2/c1-10-6-3-4-7(9)8(5-6)11-2/h3-5H,1-2H3
• InChIKey: ZDUYJCKEORTAQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-2,4-dimethoxybenzene
• IUPAC Traditional name: 1-iodo-2,4-dimethoxybenzene
• Synonyms: 2,4-Dimethoxy-1-iodobenzene; 2,4-Dimethoxyiodobenzene; 1-Iodo-2,4-dimethoxybenzene; 1-Iodo-2,4-dimethoxybenzene; 2,4-Dimethoxy-1-iodobenzene; 2,4-二甲氧基-1-碘苯

Database IDs

• CAS Number: 20469-63-0
• MDL Number: MFCD00059268
• Beilstein Number: 1945135
• PubChem SID: 24880892; 160971721
• PubChem CID: 140694

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: 20.583918 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-39°C; 37-41 °C(lit.); 37-41°C; 37-41°C
• Boiling Point: 135°C/14mm; 135°C/14mm
• Flash Point: >110 °C; >110°C; >110°C(230°F); >230 °F
• Refractive Index: 1.61; 1.6100

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 99%
• Linear Formula: IC6H3(OCH3)2

DETAILS

Sigma Aldrich - 577731

Packaging
5 g in glass bottle