2-(3-iodophenyl)acetonitrile

• ChemBase ID: 8794
• Molecular Formular: C8H6IN
• Molecular Mass: 243.04441
• Monoisotopic Mass: 242.9544972
• SMILES: c1cc(cc(c1)CC#N)I
• Canonical SMILES: N#CCc1cccc(c1)I
• InChI: InChI=1S/C8H6IN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2
• InChIKey: LVOKGAHCTHNWIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-iodophenyl)acetonitrile
• IUPAC Traditional name: 2-(3-iodophenyl)acetonitrile
• Synonyms: 3-Iodobenzyl cyanide; 3-Iodophenylacetonitrile; 3-Iodophenylacetonitrile; 3-Iodobenzyl cyanide; 3-碘苯基乙腈; 3-碘苯乙腈

Database IDs

• CAS Number: 130723-54-5
• EC Number: 000-000-0
• MDL Number: MFCD00040890
• Beilstein Number: 7350695
• PubChem SID: 24883460; 160972101
• PubChem CID: 2759368

CALCULATED PROPERTIES

• Acid pKa: 13.900999
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5978875
• LogD (pH = 7.4): 2.5978873
• Log P: 2.5978875
• Molar Refractivity: 49.7074 cm^3
• Polarizability: 18.984682 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-35°C; 34-36°C; 34-38 °C(lit.)
• Boiling Point: 138°C/12mm; 138°C/12mm
• Flash Point: >110°C(230°F)

Safety Information

• Storage Warning: IRRITANT, LIGHT SENSITIVE, IRRITANT-HARMFUL; Light Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22; 21/22
• Safety Statements: 36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H319; H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 90%; 97%
• Linear Formula: IC6H4CH2CN

DETAILS

Sigma Aldrich - 646415

Packaging
1, 5 g in glass bottle