but-3-yn-1-ylbenzene

• ChemBase ID: 112714
• Molecular Formular: C10H10
• Molecular Mass: 130.1864
• Monoisotopic Mass: 130.07825032
• SMILES: C#CCCc1ccccc1
• Canonical SMILES: C#CCCc1ccccc1
• InChI: InChI=1S/C10H10/c1-2-3-7-10-8-5-4-6-9-10/h1,4-6,8-9H,3,7H2
• InChIKey: QDEOKXOYHYUKMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-3-yn-1-ylbenzene
• IUPAC Traditional name: but-3-yn-1-ylbenzene
• Synonyms: 4-PHENYL-1-BUTYNE; 4-Phenyl-1-butyne; 4-苯基-1-丁炔

Database IDs

• CAS Number: 16520-62-0
• MDL Number: MFCD00041667
• Beilstein Number: 1362221
• PubChem SID: 24882472; 162097477
• PubChem CID: 123360

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0132184
• LogD (pH = 7.4): 3.0132184
• Log P: 3.0132184
• Molar Refractivity: 43.3638 cm^3
• Polarizability: 16.589119 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 189-190 °C(lit.); 189-190°C
• Flash Point: 150.8 °F; 66 °C
• Density: 0.926; 0.926 g/mL at 25 °C(lit.)
• Refractive Index: 1.5210; n20/D 1.5120(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: C6H5C2H4C≡CH

DETAILS

MP Biomedicals - 05225471

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 632058

Packaging
5 g in glass bottle