(propan-2-ylsulfanyl)benzene

• ChemBase ID: 78354
• Molecular Formular: C9H12S
• Molecular Mass: 152.25658
• Monoisotopic Mass: 152.06597138
• SMILES: S(c1ccccc1)C(C)C
• Canonical SMILES: CC(Sc1ccccc1)C
• InChI: InChI=1S/C9H12S/c1-8(2)10-9-6-4-3-5-7-9/h3-8H,1-2H3
• InChIKey: SNOAHAUUBQMVGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (propan-2-ylsulfanyl)benzene
• IUPAC Traditional name: (isopropylsulfanyl)benzene
• Synonyms: Isopropyl phenyl sulfide; (Isopropylthio)benzene; (Isopropylthio)benzene; (Isopropylsulphanyl)benzene; Isopropyl phenyl sulphide 97%; 异丙基苯硫醚

Database IDs

• CAS Number: 3019-20-3
• EC Number: 221-162-0
• MDL Number: MFCD00039842
• Beilstein Number: 1906756
• PubChem SID: 162043123
• PubChem CID: 76397

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.16729
• LogD (pH = 7.4): 3.16729
• Log P: 3.16729
• Molar Refractivity: 48.0827 cm^3
• Polarizability: 18.949615 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105°C/40mm
• Density: 0.985; 0.9852
• Refractive Index: 1.5465

Safety Information

• Storage Warning: Harmful/Irritant/Stench/Keep Cold
• TSCA Listed: 否

Product Information

• Purity: 98%