2-(2-iodophenyl)acetonitrile

• ChemBase ID: 111975
• Molecular Formular: C8H6IN
• Molecular Mass: 243.04441
• Monoisotopic Mass: 242.9544972
• SMILES: Ic1ccccc1CC#N
• Canonical SMILES: N#CCc1ccccc1I
• InChI: InChI=1S/C8H6IN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5H2
• InChIKey: FPSGTRJUQLYLHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40400-15-5
• MDL Number: MFCD00040888
• Beilstein Number: 2083106
• PubChem SID: 24877818; 162097256
• PubChem CID: 4402282

CALCULATED PROPERTIES

• Acid pKa: 13.477497
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5978875
• LogD (pH = 7.4): 2.597887
• Log P: 2.5978875
• Molar Refractivity: 49.7074 cm^3
• Polarizability: 18.985863 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 113-120 °C/0.5 mmHg(lit.); 115°C; 139-140°C/13mm
• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Density: 1.75 g/mL at 25 °C(lit.); 1.750
• Refractive Index: 1.6170; n20/D 1.618(lit.)

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22; 20/21/22-36/37/38
• Safety Statements: 23-26-36; 23-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%; 97%; 98%
• Linear Formula: IC6H4CH2CN

DETAILS

MP Biomedicals - 05222023

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 531464

Packaging
10 g in glass bottle