2-iodopyridine-4-carbonitrile

• ChemBase ID: 87811
• Molecular Formular: C6H3IN2
• Molecular Mass: 230.00589
• Monoisotopic Mass: 229.93409611
• SMILES: n1c(cc(cc1)C#N)I
• Canonical SMILES: N#Cc1ccnc(c1)I
• InChI: InChI=1S/C6H3IN2/c7-6-3-5(4-8)1-2-9-6/h1-3H
• InChIKey: RAMAPMJJBMFFEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodopyridine-4-carbonitrile
• IUPAC Traditional name: 2-iodopyridine-4-carbonitrile
• Synonyms: 2-Iodo-4-cyanopyridine; 2-Iodopyridine-4-carbonitrile; 2-Iodoisonocotinonitrile; 2-Iodopyridine-4-carbonitrile; 4-Cyano-2-iodopyridine; 2-Iodoisonicotinonitrile; 4-Cyano-2-iodopyridine 98%; 4-氰基-2-碘吡啶

Database IDs

• CAS Number: 114821-24-8
• MDL Number: MFCD08689485
• PubChem SID: 162074851
• PubChem CID: 25307106

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5732017
• LogD (pH = 7.4): 1.5732017
• Log P: 1.5732017
• Molar Refractivity: 42.6933 cm^3
• Polarizability: 16.60766 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-81 °C; 77-80°C; 80-82°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; Light Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 21/22-36/37/38; 22-41
• Safety Statements: 26-36/37; 26-39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H335; H302-H318
• GHS Precautionary statements: P280H-P305+P351+P338; P280-P305 + P351 + P338

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C6H3IN2

DETAILS

Sigma Aldrich - 734713

Packaging
1 g in glass bottle