4-iodobenzene-1,2-dicarbonitrile

• ChemBase ID: 145615
• Molecular Formular: C8H3IN2
• Molecular Mass: 254.02729
• Monoisotopic Mass: 253.93409611
• SMILES: c1cc(c(cc1I)C#N)C#N
• Canonical SMILES: N#Cc1cc(I)ccc1C#N
• InChI: InChI=1S/C8H3IN2/c9-8-2-1-6(4-10)7(3-8)5-11/h1-3H
• InChIKey: OOHQHYJZUSXMFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodobenzene-1,2-dicarbonitrile
• IUPAC Traditional name: 4-iodobenzene-1,2-dicarbonitrile
• Synonyms: 4-Iodophthalonitrile; 4-iodobenzene-1,2-dicarbonitrile; 4-碘酞腈

Database IDs

• CAS Number: 69518-17-8
• MDL Number: MFCD01863730
• PubChem SID: 162239820; 24873819
• PubChem CID: 4120024

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6143827
• LogD (pH = 7.4): 2.6143827
• Log P: 2.6143827
• Molar Refractivity: 50.8637 cm^3
• Polarizability: 19.19037 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C; 140-142 °C(lit.)
• Hydrophobicity(logP): 2.131

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Linear Formula: IC6H3-1,2-(CN)2

DETAILS

Sigma Aldrich - 515426

Packaging
1 g in glass bottle