pent-4-yn-1-ylbenzene

• ChemBase ID: 89686
• Molecular Formular: C11H12
• Molecular Mass: 144.21298
• Monoisotopic Mass: 144.09390038
• SMILES: C#CCCCc1ccccc1
• Canonical SMILES: C#CCCCc1ccccc1
• InChI: InChI=1S/C11H12/c1-2-3-5-8-11-9-6-4-7-10-11/h1,4,6-7,9-10H,3,5,8H2
• InChIKey: KOSORCNALVBYBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pent-4-yn-1-ylbenzene
• IUPAC Traditional name: pent-4-yn-1-ylbenzene
• Synonyms: 5-PHENYL-1-PENTYNE; 5-Phenyl-1-pentyne; 5-Phenypent-1-yne; 1-(Pent-4-yn-1-yl)benzene 98+%; 5-苯基-1-戊炔

Database IDs

• CAS Number: 1823-14-9
• EC Number: 217-352-8
• MDL Number: MFCD00039813
• Beilstein Number: 2074729
• PubChem SID: 162076549
• PubChem CID: 74573

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.457787
• LogD (pH = 7.4): 3.457787
• Log P: 3.457787
• Molar Refractivity: 47.9648 cm^3
• Polarizability: 18.436563 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94°C/50mm; 94°C/50mm
• Flash Point: 85°C; 85°C(185°F)
• Density: 0.95; 0.950
• Refractive Index: 1.5165

Safety Information

• Storage Warning: Irritant
• RTECS: DA6820000
• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A

Product Information

• Purity: 98+%

DETAILS

MP Biomedicals - 05222308

MP Biomedicals Rare Chemical collection