3-iodobenzonitrile

• ChemBase ID: 9981
• Molecular Formular: C7H4IN
• Molecular Mass: 229.01783
• Monoisotopic Mass: 228.93884713
• SMILES: c1cc(cc(c1)C#N)I
• Canonical SMILES: N#Cc1cccc(c1)I
• InChI: InChI=1S/C7H4IN/c8-7-3-1-2-6(4-7)5-9/h1-4H
• InChIKey: BGARPMGQRREXLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodobenzonitrile
• IUPAC Traditional name: 3-iodobenzonitrile
• Synonyms: m-Iodobenzonitrile; 3-Iodobenzonitrile; 3-Iodobenzonitrile; 3-Iodobenzonitrile 98%; 3-Cyanoiodobenzene; 3-碘苯甲腈

Database IDs

• CAS Number: 69113-59-3
• MDL Number: MFCD00079762
• PubChem SID: 24877638; 160973288
• PubChem CID: 144341

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: 17.316238 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-37°C; 38-42°C; 39 - 41°C; 39-44°C; 40-43 °C(lit.)
• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Hydrophobicity(logP): 2.698

Safety Information

• Storage Warning: IRRITANT-HARMFUL; Light Sensitive; Toxic/Light Sensitive/Keep Cold
• 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: 26-36/37
• TSCA Listed: false; 否
• 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%; 99%
• Linear Formula: IC6H4CN

DETAILS

Sigma Aldrich - 529036

Packaging
1, 10 g in glass bottle