hex-4-yn-1-ylbenzene

• ChemBase ID: 295572
• Molecular Formular: C12H14
• Molecular Mass: 158.23956
• Monoisotopic Mass: 158.10955045
• SMILES: CC#CCCCc1ccccc1
• Canonical SMILES: CC#CCCCc1ccccc1
• InChI: InChI=1S/C12H14/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,4,6,9H2,1H3
• InChIKey: BYQGPSNMZZGRQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-4-yn-1-ylbenzene
• IUPAC Traditional name: hex-4-yn-1-ylbenzene
• Synonyms: Methyl 3-phenylpropyl acetylene; 6-Phenyl-2-hexyne; 6-苯基-1-己炔

Database IDs

• CAS Number: 34298-75-4
• MDL Number: MFCD00026982
• PubChem SID: 180681103
• PubChem CID: 3251198

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.294217
• LogD (pH = 7.4): 4.294217
• Log P: 4.294217
• Molar Refractivity: 53.4656 cm^3
• Polarizability: 20.283371 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%