3-iodo-2-methoxypyridine

• ChemBase ID: 15485
• Molecular Formular: C6H6INO
• Molecular Mass: 235.02241
• Monoisotopic Mass: 234.94941182
• SMILES: c1cnc(c(c1)I)OC
• Canonical SMILES: COc1ncccc1I
• InChI: InChI=1S/C6H6INO/c1-9-6-5(7)3-2-4-8-6/h2-4H,1H3
• InChIKey: BXCHJERCAUZLOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-2-methoxypyridine
• IUPAC Traditional name: 3-iodo-2-methoxypyridine
• Synonyms: 3-Iodo-2-methoxypyridine; 3-Iodo-2-methoxy-pyridine; 3-Iodo-2-methoxypyridine; 3-碘-2-甲氧基吡啶

Database IDs

• CAS Number: 112197-15-6
• MDL Number: MFCD03094946
• PubChem SID: 160978792
• PubChem CID: 7009497

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1212697
• LogD (pH = 7.4): 2.1213038
• Log P: 2.121304
• Molar Refractivity: 44.0403 cm^3
• Polarizability: 17.238588 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.831 g/mL at 25 °C
• Refractive Index: n20/D 1.618

Safety Information

• Storage Warning: IRRITANT; Light Sensitive
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41; 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H6INO

DETAILS

Sigma Aldrich - 692816

Packaging
1 g in glass bottle