but-1-yn-1-ylbenzene

• ChemBase ID: 112712
• Molecular Formular: C10H10
• Molecular Mass: 130.1864
• Monoisotopic Mass: 130.07825032
• SMILES: CCC#Cc1ccccc1
• Canonical SMILES: CCC#Cc1ccccc1
• InChI: InChI=1S/C10H10/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2H2,1H3
• InChIKey: FFFMSANAQQVUJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-1-yn-1-ylbenzene
• IUPAC Traditional name: but-1-yn-1-ylbenzene
• Synonyms: 1-PHENYL-1-BUTYNE; 1-Butynylbenzene; 1-Phenyl-1-butyne; Ethyl phenyl acetylene; 1-丁炔苯; 1-苯基-1-丁炔

Database IDs

• CAS Number: 622-76-4
• EC Number: 210-752-3
• MDL Number: MFCD00039945
• Beilstein Number: 1903397
• PubChem SID: 24860996; 162098376
• PubChem CID: 69328

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4050798
• LogD (pH = 7.4): 3.4050798
• Log P: 3.4050798
• Molar Refractivity: 41.3321 cm^3
• Polarizability: 16.66162 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 201-203°C; 73-75 °C/4 mmHg(lit.)
• Flash Point: 156.2 °F; 68°C(154°F); 69 °C
• Density: 0.916 g/mL at 25 °C(lit.); 0.918
• Refractive Index: 1.5520; n20/D 1.551(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H227; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Linear Formula: C6H5C≡CC2H5

DETAILS

MP Biomedicals - 05225463

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 341797

Packaging
5, 10, 25 g in glass bottle