2-(4-iodophenyl)acetonitrile

• ChemBase ID: 8793
• Molecular Formular: C8H6IN
• Molecular Mass: 243.04441
• Monoisotopic Mass: 242.9544972
• SMILES: c1c(ccc(c1)CC#N)I
• Canonical SMILES: N#CCc1ccc(cc1)I
• InChI: InChI=1S/C8H6IN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2
• InChIKey: PNXWQTYSBFGIFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-iodophenyl)acetonitrile
• IUPAC Traditional name: 2-(4-iodophenyl)acetonitrile
• Synonyms: 4-Iodobenzyl cyanide; (4-Iodophenyl)acetonitrile; 4-Iodophenylacetonitrile; 4-Iodobenzyl cyanide; 4-Iodophenylacetonitrile; 4-碘苯乙腈; 对碘苯乙腈; 4-碘苯基乙腈

Database IDs

• CAS Number: 51628-12-7
• EC Number: 000-000-0
• MDL Number: MFCD00060306
• Beilstein Number: 1934479
• PubChem SID: 160972100; 24881152
• PubChem CID: 142866

CALCULATED PROPERTIES

• Acid pKa: 14.109416
• 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: 18.984644 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-54°C; 53-57 °C(lit.); 53-57°C; 55°C
• Boiling Point: 152°C/ 3mm
• 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; 22-43
• Safety Statements: 36/37; 9-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317; H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: IC6H4CH2CN

DETAILS

Sigma Aldrich - 587028

Packaging
1, 5 g in glass bottle