2-(tert-butoxy)-3-iodopyridine

• ChemBase ID: 296504
• Molecular Formular: C9H12INO
• Molecular Mass: 277.10215
• Monoisotopic Mass: 276.99636201
• SMILES: CC(C)(C)Oc1c(cccn1)I
• Canonical SMILES: Ic1cccnc1OC(C)(C)C
• InChI: InChI=1S/C9H12INO/c1-9(2,3)12-8-7(10)5-4-6-11-8/h4-6H,1-3H3
• InChIKey: BTQSPOKSJDXPLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butoxy)-3-iodopyridine
• IUPAC Traditional name: 2-(tert-butoxy)-3-iodopyridine
• Synonyms: 2-tert-Butoxy-3-iodopyridine; 2-叔丁氧基-3-碘吡啶

Database IDs

• MDL Number: MFCD09263324
• PubChem SID: 180682035
• PubChem CID: 42553053

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1752365
• LogD (pH = 7.4): 3.1752634
• Log P: 3.175264
• Molar Refractivity: 57.8459 cm^3
• Polarizability: 22.6383 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%