1-ethynyl-4-propylbenzene

• ChemBase ID: 69627
• Molecular Formular: C11H12
• Molecular Mass: 144.21298
• Monoisotopic Mass: 144.09390038
• SMILES: C(#C)c1ccc(cc1)CCC
• Canonical SMILES: CCCc1ccc(cc1)C#C
• InChI: InChI=1S/C11H12/c1-3-5-11-8-6-10(4-2)7-9-11/h2,6-9H,3,5H2,1H3
• InChIKey: UVFFOABHOIMLNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynyl-4-propylbenzene
• IUPAC Traditional name: 1-ethynyl-4-propylbenzene
• Synonyms: 1-Ethynyl-4-propylbenzene; 1-eth-1-ynyl-4-propylbenzene; 4-Propylphenylacetylene; 1-Ethynyl-4-n-propylbenzene; 4-n-Propylphenylacetylene; 4-正丙基乙炔

Database IDs

• CAS Number: 62452-73-7
• MDL Number: MFCD00173886
• PubChem SID: 162035353
• PubChem CID: 2775133

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.52664
• LogD (pH = 7.4): 3.52664
• Log P: 3.52664
• Molar Refractivity: 45.4735 cm^3
• Polarizability: 18.424265 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 205°C; 205°C
• Flash Point: 67°C; 67°C(153°F)
• Density: 0.91
• Refractive Index: 1.5340

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold/Store under Argon
• TSCA Listed: false; 否
• GHS Hazard statements: H227

Product Information

• Purity: 95+%; 97%; 98%