3-phenylprop-2-ynenitrile

• ChemBase ID: 141642
• Molecular Formular: C9H5N
• Molecular Mass: 127.1427
• Monoisotopic Mass: 127.04219917
• SMILES: c1ccc(cc1)C#CC#N
• Canonical SMILES: N#CC#Cc1ccccc1
• InChI: InChI=1S/C9H5N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H
• InChIKey: IYXVSRXFGYDNEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylprop-2-ynenitrile
• IUPAC Traditional name: 3-phenylprop-2-ynenitrile
• Synonyms: Phenylpropiolonitrile; 3-Phenyl-2-propynenitrile; 3-Phenylpropiolonitrile; 苯基丙炔腈; 3-苯基-2-丙炔腈

Database IDs

• CAS Number: 935-02-4
• MDL Number: MFCD01778249; MFCD19300770
• PubChem SID: 162235876
• PubChem CID: 96382

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3768194
• LogD (pH = 7.4): 2.3768194
• Log P: 2.3768194
• Molar Refractivity: 37.4276 cm^3
• Polarizability: 14.599309 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-42 °C

Safety Information

• RTECS: UE0220000
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.5% (GC); 95+%; 98%
• Empirical Formula (Hill Notation): C9H5N

DETAILS

Sigma Aldrich - 672645

Packaging
1, 5 g in glass bottle