pent-1-yn-1-ylbenzene

• ChemBase ID: 111861
• Molecular Formular: C11H12
• Molecular Mass: 144.21298
• Monoisotopic Mass: 144.09390038
• SMILES: CCCC#Cc1ccccc1
• Canonical SMILES: CCCC#Cc1ccccc1
• InChI: InChI=1S/C11H12/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,2-3H2,1H3
• InChIKey: DEGIOKWPYFOHGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pent-1-yn-1-ylbenzene
• IUPAC Traditional name: pent-1-yn-1-ylbenzene
• Synonyms: 1-PHENYL-1-PENTYNE; Phenyl n-propyl acetylene; 1-Phenyl-1-pentyne; 1-苯基-1-戊炔

Database IDs

• CAS Number: 4250-81-1
• EC Number: 224-211-4
• MDL Number: MFCD00039959
• Beilstein Number: 1853156
• PubChem SID: 162096889
• PubChem CID: 77923

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8496485
• LogD (pH = 7.4): 3.8496485
• Log P: 3.8496485
• Molar Refractivity: 45.9331 cm^3
• Polarizability: 18.508266 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 213°C; 213-215°C
• Flash Point: 82°C(179°F)
• Density: 0.903 g/ml; 0.906
• Refractive Index: 1.5413

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H227
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05221411

MP Biomedicals Rare Chemical collection