prop-2-yn-1-ylbenzene

• ChemBase ID: 150542
• Molecular Formular: C9H8
• Molecular Mass: 116.15982
• Monoisotopic Mass: 116.06260026
• SMILES: C#CCc1ccccc1
• Canonical SMILES: C#CCc1ccccc1
• InChI: InChI=1S/C9H8/c1-2-6-9-7-4-3-5-8-9/h1,3-5,7-8H,6H2
• InChIKey: NGKSKVYWPINGLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-yn-1-ylbenzene
• IUPAC Traditional name: prop-2-yn-1-ylbenzene
• Synonyms: 3-Phenyl-1-propyne; 3-苯基-1-丙炔

Database IDs

• CAS Number: 10147-11-2
• MDL Number: MFCD00134431
• PubChem SID: 24863470; 162244703
• PubChem CID: 575753

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.5686498
• LogD (pH = 7.4): 2.5686498
• Log P: 2.5686498
• Molar Refractivity: 38.7628 cm^3
• Polarizability: 14.822555 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 75 °C/20 mmHg(lit.)
• Flash Point: 125.6 °F; 52 °C
• Density: 0.934 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.526(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3295 3/PG 3

Product Information

• Purity: 97%
• Contains: 250 ppm BHT as inhibitor
• Linear Formula: C6H5CH2C≡CH

DETAILS

Sigma Aldrich - 376841

Packaging
1, 5 g in glass bottle