3-iodo-2-methylbenzonitrile

• ChemBase ID: 52463
• Molecular Formular: C8H6IN
• Molecular Mass: 243.04441
• Monoisotopic Mass: 242.9544972
• SMILES: C(#N)c1c(c(ccc1)I)C
• Canonical SMILES: N#Cc1cccc(c1C)I
• InChI: InChI=1S/C8H6IN/c1-6-7(5-10)3-2-4-8(6)9/h2-4H,1H3
• InChIKey: ZCBCXMRTOKVFQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-2-methylbenzonitrile
• IUPAC Traditional name: 3-iodo-2-methylbenzonitrile
• Synonyms: 3-Iodo-2-methylbenzonitrile

Database IDs

• CAS Number: 52107-66-1
• MDL Number: MFCD09025696
• PubChem SID: 162057226
• PubChem CID: 23091876

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2717078
• LogD (pH = 7.4): 3.2717078
• Log P: 3.2717078
• Molar Refractivity: 50.1833 cm^3
• Polarizability: 19.052921 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-53°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%