2-iodo-6-methylpyridin-3-ol

• ChemBase ID: 67785
• Molecular Formular: C6H6INO
• Molecular Mass: 235.02241
• Monoisotopic Mass: 234.94941182
• SMILES: c1(c(ccc(n1)C)O)I
• Canonical SMILES: Cc1ccc(c(n1)I)O
• InChI: InChI=1S/C6H6INO/c1-4-2-3-5(9)6(7)8-4/h2-3,9H,1H3
• InChIKey: HRZOWBGCOJWHDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-6-methylpyridin-3-ol
• IUPAC Traditional name: 2-iodo-6-methylpyridin-3-ol
• Synonyms: 3-Hydroxy-2-iodo-6-methylpyridine; 2-Iodo-6-methyl-3-pyridinol; 6-Iodo-2-picolin-5-ol; 3-Hydroxy-2-iodo-6-methylpyridine; 2-iodo-6-methylpyridin-3-ol; 6-甲基-2-碘-3-吡啶醇; 6-碘-2-甲吡啶-5-醇; 3-羟基-2-碘-6-甲基吡啶

Database IDs

• CAS Number: 23003-30-7
• EC Number: 245-376-9
• MDL Number: MFCD00006246
• PubChem SID: 162033520; 24847382
• PubChem CID: 89957

CALCULATED PROPERTIES

• Acid pKa: 8.019264
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5432783
• LogD (pH = 7.4): 1.4534161
• Log P: 1.5449103
• Molar Refractivity: 43.5441 cm^3
• Polarizability: 17.180912 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197-199 °C(lit.)
• Hydrophobicity(logP): 1.912

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C6H6INO

DETAILS

Sigma Aldrich - 119024

Packaging
1 g in glass bottle
250 mg in glass bottle