2-(4-ethynylphenyl)acetonitrile

• ChemBase ID: 69716
• Molecular Formular: C10H7N
• Molecular Mass: 141.16928
• Monoisotopic Mass: 141.05784923
• SMILES: C(#N)Cc1ccc(cc1)C#C
• Canonical SMILES: N#CCc1ccc(cc1)C#C
• InChI: InChI=1S/C10H7N/c1-2-9-3-5-10(6-4-9)7-8-11/h1,3-6H,7H2
• InChIKey: CZUBOLAETAAHLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethynylphenyl)acetonitrile
• IUPAC Traditional name: 2-(4-ethynylphenyl)acetonitrile
• Synonyms: 4-Ethynylphenylacetonitrile; 4-Ethynylphenylacetonitrile; 4-乙炔基苯乙腈

Database IDs

• CAS Number: 351002-90-9
• MDL Number: MFCD05664204
• PubChem SID: 162035441; 24874069
• PubChem CID: 16069314

CALCULATED PROPERTIES

• Acid pKa: 14.253496
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8197782
• LogD (pH = 7.4): 1.8197782
• Log P: 1.8197782
• Molar Refractivity: 41.5172 cm^3
• Polarizability: 16.44294 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.037 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5630(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: 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: 95+%; 97%
• Linear Formula: HC≡CC6H4CH2CN

DETAILS

Sigma Aldrich - 519227

Packaging
1 g in glass bottle