3-iodopyridine

• ChemBase ID: 8484
• Molecular Formular: C5H4IN
• Molecular Mass: 204.99643
• Monoisotopic Mass: 204.93884713
• SMILES: c1cncc(c1)I
• Canonical SMILES: Ic1cccnc1
• InChI: InChI=1S/C5H4IN/c6-5-2-1-3-7-4-5/h1-4H
• InChIKey: XDELKSRGBLWMBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodopyridine
• IUPAC Traditional name: 3-iodopyridine
• Synonyms: 3-Iodopyridine; 3-Iodopyridine; 3-Iodo-pyridine; 3-碘吡啶

Database IDs

• CAS Number: 1120-90-7
• EC Number: 214-322-6
• MDL Number: MFCD00023553
• Beilstein Number: 106059
• PubChem SID: 160971791; 24878392
• PubChem CID: 70714

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6806678
• LogD (pH = 7.4): 1.6844691
• Log P: 1.6845179
• Molar Refractivity: 37.2636 cm^3
• Polarizability: 14.659722 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-56 °C(lit.); 53-56°C; 53-56°C
• Boiling Point: 90-92°C/14mm
• Flash Point: 106 °C; 106.7°C; 106°C(222°F); 222.8 °F

Safety Information

• Storage Warning: IRRITANT, LIGHT SENSITIVE; Irritant/Light Sensitive/Store under Argon/Keep Cold; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%; 99%
• Empirical Formula (Hill Notation): C5H4IN

DETAILS

Sigma Aldrich - 539368

Packaging
1, 5 g in glass bottle