2-chloro-5-iodo-6-(propan-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 50796
• Molecular Formular: C9H8ClIN2
• Molecular Mass: 306.53069
• Monoisotopic Mass: 305.94207395
• SMILES: n1c(c(C#N)cc(c1C(C)C)I)Cl
• Canonical SMILES: N#Cc1cc(I)c(nc1Cl)C(C)C
• InChI: InChI=1S/C9H8ClIN2/c1-5(2)8-7(11)3-6(4-12)9(10)13-8/h3,5H,1-2H3
• InChIKey: OWNBXTFDAKVUIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-iodo-6-(propan-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-5-iodo-6-isopropylpyridine-3-carbonitrile
• Synonyms: 2-Chloro-5-iodo-6-isopropylnicotinonitrile; 2-Chloro-5-iodo-6-(prop-2-yl)pyridine-3-carbonitrile; 2-Chloro-5-iodo-6-isopropylnicotinonitrile 95+%

Database IDs

• MDL Number: MFCD14560541
• PubChem SID: 162055559
• PubChem CID: 49757557

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7397282
• LogD (pH = 7.4): 3.7397282
• Log P: 3.7397282
• Molar Refractivity: 62.6442 cm^3
• Polarizability: 23.916624 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 80 °C; 79-80°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: >95%