2-chloro-4-iodo-3-methylpyridine

• ChemBase ID: 32523
• Molecular Formular: C6H5ClIN
• Molecular Mass: 253.46807
• Monoisotopic Mass: 252.91552485
• SMILES: c1(c(c(ccn1)I)C)Cl
• Canonical SMILES: Ic1ccnc(c1C)Cl
• InChI: InChI=1S/C6H5ClIN/c1-4-5(8)2-3-9-6(4)7/h2-3H,1H3
• InChIKey: WHCRABJNJRAJIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-iodo-3-methylpyridine
• IUPAC Traditional name: 2-chloro-4-iodo-3-methylpyridine
• Synonyms: 2-Chloro-4-iodo-3-methyl-pyridine; 2-Chloro-4-iodo-3-picoline; 2-Chloro-4-iodo-3-methylpyridine; 2-Chloro-4-iodo-3-methylpyridine; 2-氯-4-碘-3-甲基吡啶

Database IDs

• CAS Number: 153034-88-9
• MDL Number: MFCD03095293
• PubChem SID: 160995830
• PubChem CID: 10083628

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0221555
• LogD (pH = 7.4): 3.022161
• Log P: 3.022161
• Molar Refractivity: 48.1709 cm^3
• Polarizability: 18.429375 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-106 °C; 106-107°C

Safety Information

• Storage Warning: IRRITANT; Light Sensitive
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-41; 36/37/38
• Safety Statements: 26-37; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H5ClIN

DETAILS

Sigma Aldrich - 724092

Packaging
500 mg in glass bottle