[(benzylsulfanyl)methyl]benzene

• ChemBase ID: 151659
• Molecular Formular: C14H14S
• Molecular Mass: 214.32596
• Monoisotopic Mass: 214.08162145
• SMILES: c1ccc(cc1)CSCc1ccccc1
• Canonical SMILES: S(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C14H14S/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2
• InChIKey: LUFPJJNWMYZRQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(benzylsulfanyl)methyl]benzene
• IUPAC Traditional name: benzyl sulfide
• Synonyms: Benzyl sulfide; Dibenzyl sulfide; 苄基硫醚; 二苄基硫醚

Database IDs

• CAS Number: 538-74-9
• EC Number: 208-703-6
• MDL Number: MFCD00004784
• Beilstein Number: 1911157
• Merck Index: 141145
• PubChem SID: 162245809; 24860525
• PubChem CID: 10867

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.4649696
• LogD (pH = 7.4): 4.4649696
• Log P: 4.4649696
• Molar Refractivity: 68.2153 cm^3
• Polarizability: 26.7654 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-47 °C(lit.); 47-50°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• RTECS: DC0512500
• German water hazard class: 2
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0% (HPLC); 99%
• Linear Formula: (C6H5CH2)2S

DETAILS

Sigma Aldrich - 33820

Packaging
100 g in glass bottle