(2-chloro-4-iodopyridin-3-yl)methanol

• ChemBase ID: 32957
• Molecular Formular: C6H5ClINO
• Molecular Mass: 269.46747
• Monoisotopic Mass: 268.91043947
• SMILES: c1cnc(c(c1I)CO)Cl
• Canonical SMILES: OCc1c(I)ccnc1Cl
• InChI: InChI=1S/C6H5ClINO/c7-6-4(3-10)5(8)1-2-9-6/h1-2,10H,3H2
• InChIKey: BZQRQPAKTCMYIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-4-iodopyridin-3-yl)methanol
• IUPAC Traditional name: (2-chloro-4-iodopyridin-3-yl)methanol
• Synonyms: (2-Chloro-4-iodopyridin-3-yl)methanol; 2-Chloro-4-iodo-3-pyridinemethanol; (2-Chloro-4-iodopyridin-3-yl)methanol; 2-氯-4-碘吡啶-3-甲醇

Database IDs

• CAS Number: 884494-44-4
• MDL Number: MFCD03095296
• PubChem SID: 160996264
• PubChem CID: 40418628

CALCULATED PROPERTIES

• Acid pKa: 14.192749
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7413892
• LogD (pH = 7.4): 1.7413899
• Log P: 1.74139
• Molar Refractivity: 49.9456 cm^3
• Polarizability: 19.225594 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 97%
• Empirical Formula (Hill Notation): C6H5ClINO

DETAILS

Sigma Aldrich - ADE000565

Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com
Legal Information
Product of Adesis