2-(4-isocyanatophenyl)acetonitrile

• ChemBase ID: 151721
• Molecular Formular: C9H6N2O
• Molecular Mass: 158.15674
• Monoisotopic Mass: 158.04801282
• SMILES: c1cc(ccc1CC#N)N=C=O
• Canonical SMILES: N#CCc1ccc(cc1)N=C=O
• InChI: InChI=1S/C9H6N2O/c10-6-5-8-1-3-9(4-2-8)11-7-12/h1-4H,5H2
• InChIKey: DFMDTDBDIAZYNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-isocyanatophenyl)acetonitrile
• IUPAC Traditional name: 2-(4-isocyanatophenyl)acetonitrile
• Synonyms: 2-(4-isocyanatophenyl)acetonitrile; 4-Isocyanatobenzyl cyanide; 2-(4-异氰酸基苯基)乙腈; 4-异氰酸基苯乙腈

Database IDs

• CAS Number: 59513-89-2
• MDL Number: MFCD03701598
• PubChem SID: 162245871; 24880468
• PubChem CID: 4601835

CALCULATED PROPERTIES

• Acid pKa: 13.75099
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5784986
• LogD (pH = 7.4): 1.5784984
• Log P: 1.5784986
• Molar Refractivity: 45.4169 cm^3
• Polarizability: 16.161926 Å^3
• Polar Surface Area: 53.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-42 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 20/21/22-36/37/38-42
• Safety Statements: 23-26-36/37-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: OCNC6H4CH2CN

DETAILS

Sigma Aldrich - 569070

Caution
Refrigerate
Packaging
1, 5 g in glass bottle