4-(cyanomethyl)benzonitrile

• ChemBase ID: 144834
• Molecular Formular: C9H6N2
• Molecular Mass: 142.15734
• Monoisotopic Mass: 142.0530982
• SMILES: c1cc(ccc1CC#N)C#N
• Canonical SMILES: N#CCc1ccc(cc1)C#N
• InChI: InChI=1S/C9H6N2/c10-6-5-8-1-3-9(7-11)4-2-8/h1-4H,5H2
• InChIKey: QILKKAFYAFEWGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyanomethyl)benzonitrile
• IUPAC Traditional name: 4-(cyanomethyl)benzonitrile
• Synonyms: 4-Cyanophenylacetonitrile; 4-Cyanomethylbenzonitrile; 4-氰基苯乙腈; 4-氰基乙腈

Database IDs

• CAS Number: 876-31-3
• MDL Number: MFCD03839848; MFCD00060305
• PubChem SID: 24874648; 162239046
• PubChem CID: 136686

CALCULATED PROPERTIES

• Acid pKa: 13.8551855
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5250392
• LogD (pH = 7.4): 1.525039
• Log P: 1.5250392
• Molar Refractivity: 42.0665 cm^3
• Polarizability: 15.67901 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-104 °C(lit.)
• Boiling Point: 180-181°C
• Flash Point: 71°C(160°F)
• Density: 1.056
• Refractive Index: 1.499

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36; 9-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H332; H302-H312-H332
• GHS Precautionary statements: P261-P301+P310-P361-P302+P352-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: NCC6H4CH2CN

DETAILS

Sigma Aldrich - 527815

Packaging
5 g in glass bottle