4-iodobenzonitrile

• ChemBase ID: 9982
• Molecular Formular: C7H4IN
• Molecular Mass: 229.01783
• Monoisotopic Mass: 228.93884713
• SMILES: c1c(ccc(c1)C#N)I
• Canonical SMILES: N#Cc1ccc(cc1)I
• InChI: InChI=1S/C7H4IN/c8-7-3-1-6(5-9)2-4-7/h1-4H
• InChIKey: XOKDXPVXJWTSRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodobenzonitrile
• IUPAC Traditional name: 4-iodobenzonitrile
• Synonyms: 4-Iodobenzonitrile; 1-Cyano-4-iodobenzene; p-Iodobenzonitrile; 4-Cyanoiodobenzene; 4-Iodobenzonitrile; 4-碘苯甲腈

Database IDs

• CAS Number: 3058-39-7
• MDL Number: MFCD00051310
• PubChem SID: 24880973; 160973289
• PubChem CID: 76467

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• 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: 17.315943 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0

PROPERTIES

Physical Property

• Melting Point: 124-128 °C(lit.); 124-128°C; 125 - 127°C; 125-127°C; 126-128°C
• Hydrophobicity(logP): 2.698

Safety Information

• Storage Warning: IRRITANT; Irritant; Light Sensitive
• European Hazard Symbols: X
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: false; 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H312-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 579157

Packaging
1, 10 g in glass bottle