4-ethynylbenzonitrile

• ChemBase ID: 70121
• Molecular Formular: C9H5N
• Molecular Mass: 127.1427
• Monoisotopic Mass: 127.04219917
• SMILES: C(#N)c1ccc(cc1)C#C
• Canonical SMILES: C#Cc1ccc(cc1)C#N
• InChI: InChI=1S/C9H5N/c1-2-8-3-5-9(7-10)6-4-8/h1,3-6H
• InChIKey: LAGNMUUUMQJXBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethynylbenzonitrile
• IUPAC Traditional name: 4-ethynylbenzonitrile
• Synonyms: 4-Ethynylbenzonitrile; 4-Ethynylbenzonitrile; 4-乙炔基苯甲腈

Database IDs

• CAS Number: 3032-92-6
• MDL Number: MFCD04974058
• PubChem SID: 162035846; 24852406
• PubChem CID: 4547245

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9801773
• LogD (pH = 7.4): 1.9801773
• Log P: 1.9801773
• Molar Refractivity: 36.9519 cm^3
• Polarizability: 14.752308 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-160 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: HC≡CC6H4CN

DETAILS

Sigma Aldrich - 206539

Packaging
5 g in glass bottle