(prop-2-yn-1-ylsulfanyl)benzene

• ChemBase ID: 110971
• Molecular Formular: C9H8S
• Molecular Mass: 148.22482
• Monoisotopic Mass: 148.03467126
• SMILES: C#CCSc1ccccc1
• Canonical SMILES: C#CCSc1ccccc1
• InChI: InChI=1S/C9H8S/c1-2-8-10-9-6-4-3-5-7-9/h1,3-7H,8H2
• InChIKey: HXKVNRKJSSHQQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (prop-2-yn-1-ylsulfanyl)benzene
• IUPAC Traditional name: (prop-2-yn-1-ylsulfanyl)benzene
• Synonyms: Phenyl propargyl sulfide; PHENYL PROPARGYL SULFIDE; 苯基丙炔基硫醚

Database IDs

• CAS Number: 5651-88-7
• MDL Number: MFCD00026051
• PubChem SID: 162096195; 24868885
• PubChem CID: 4131667

CALCULATED PROPERTIES

• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.725768
• LogD (pH = 7.4): 2.725768
• Log P: 2.725768
• Molar Refractivity: 46.4463 cm^3
• Polarizability: 17.841457 Å^3

PROPERTIES

Physical Property

• Boiling Point: 74 °C/0.4 mmHg(lit.)
• Flash Point: 208.4 °F; 98 °C
• Density: 1.077 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.593(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21
• Safety Statements: 7/9-23-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: C6H5SCH2C≡CH

DETAILS

MP Biomedicals - 05217265

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 454117

Packaging
5, 25 mL in glass bottle