(cyclopropylsulfanyl)benzene

• ChemBase ID: 78414
• Molecular Formular: C9H10S
• Molecular Mass: 150.2407
• Monoisotopic Mass: 150.05032132
• SMILES: S(c1ccccc1)C1CC1
• Canonical SMILES: C1CC1Sc1ccccc1
• InChI: InChI=1S/C9H10S/c1-2-4-8(5-3-1)10-9-6-7-9/h1-5,9H,6-7H2
• InChIKey: YIBKCPJOFAUAKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (cyclopropylsulfanyl)benzene
• IUPAC Traditional name: (cyclopropylsulfanyl)benzene
• Synonyms: Phenylthiocyclopropane; (Cyclopropylsulphanyl)benzene; Cyclopropyl phenyl sulphide; Cyclopropyl phenyl sulfide; 环丙基苯基硫醚; 环丙基苯基硫

Database IDs

• CAS Number: 14633-54-6
• MDL Number: MFCD00009684
• Beilstein Number: 2075701
• PubChem SID: 162043181; 24853267
• PubChem CID: 123348

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8594716
• LogD (pH = 7.4): 2.8594716
• Log P: 2.8594716
• Molar Refractivity: 46.1265 cm^3
• Polarizability: 18.205395 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 61-62°C/1mm; 62-63 °C/1 mmHg(lit.); 62-63°C/1mm
• Flash Point: 197.6 °F; 91°C(195°F); 92 °C; 92°C
• Density: 1.045; 1.045 g/mL at 25 °C(lit.)
• Refractive Index: 1.5810; n20/D 1.581(lit.)

Safety Information

• Storage Warning: Toxic/Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• UN Number: 2810; UN3334
• German water hazard class: 3
• Hazard Class: 6.1; 9
• Packing Group: 3; III
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 23-26-37; 26-36/37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H227; H315-H319-H335
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P403+P235-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: 98+%; 99%
• Linear Formula: C3H5SC6H5

DETAILS

Sigma Aldrich - 227242

Application
Reagent for the conversion of a ketone into a spirocyclobutanone.1
Packaging
5, 25 g in glass bottle

REFERENCES

• Readily undergoes lithiation with n-BuLi: J. Am. Chem. Soc., 99, 3080, 3088 (1977); Synthesis, 821, 3088 (1978). Subsequent reaction with a variety of electrophiles provides a route to substituted cyclopropanes and ring-opened products.