2-iodobenzonitrile

• ChemBase ID: 9980
• Molecular Formular: C7H4IN
• Molecular Mass: 229.01783
• Monoisotopic Mass: 228.93884713
• SMILES: c1ccc(c(c1)C#N)I
• Canonical SMILES: N#Cc1ccccc1I
• InChI: InChI=1S/C7H4IN/c8-7-4-2-1-3-6(7)5-9/h1-4H
• InChIKey: JDDAFHUEOVUDFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodobenzonitrile
• IUPAC Traditional name: 2-iodobenzonitrile
• Synonyms: 2-Iodobenzonitrile; 2-Iodobenzonitrile; o-Iodobenzonitrile; 2-碘苯甲腈

Database IDs

• CAS Number: 4387-36-4
• MDL Number: MFCD00079761
• PubChem SID: 160973287; 24885622
• PubChem CID: 2759358

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7582865
• LogD (pH = 7.4): 2.7582865
• Log P: 2.7582865
• Molar Refractivity: 45.1421 cm^3
• Polarizability: 17.321955 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-55 °C; 51-55°C; 52 - 54°C; 52-54°C
• Flash Point: >110 °C; >110°C; >230 °F
• Hydrophobicity(logP): 2.698

Safety Information

• Storage Warning: IRRITANT-HARMFUL; Toxic/Harmful/Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: IC6H4CN

DETAILS

Sigma Aldrich - 681172

Packaging
5 g in glass bottle