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831-91-4 molecular structure
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(benzylsulfanyl)benzene

ChemBase ID: 109245
Molecular Formular: C13H12S
Molecular Mass: 200.29938
Monoisotopic Mass: 200.06597138
SMILES and InChIs

SMILES:
C(Sc1ccccc1)c1ccccc1
Canonical SMILES:
c1ccc(cc1)SCc1ccccc1
InChI:
InChI=1S/C13H12S/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1-10H,11H2
InChIKey:
LKMCJXXOBRCATQ-UHFFFAOYSA-N

Cite this record

CBID:109245 http://www.chembase.cn/molecule-109245.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(benzylsulfanyl)benzene
[(phenylsulfanyl)methyl]benzene
IUPAC Traditional name
benzyl phenyl sulfide
[(phenylsulfanyl)methyl]benzene
Synonyms
BENZYL PHENYL SULFIDE
Benzylthiobenzene
Benzyl phenyl sulfide
Benzyl(phenyl)sulfane
苄基苯硫酚
苄基苯基硫醚
CAS Number
831-91-4
EC Number
212-612-7
MDL Number
MFCD00003066
Beilstein Number
1909409
PubChem SID
162096141
24891420
PubChem CID
13255

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.222158  LogD (pH = 7.4) 4.222158 
Log P 4.222158  Molar Refractivity 63.4787 cm3
Polarizability 24.899595 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
39-42°C expand Show data source
40-44 °C(lit.) expand Show data source
Boiling Point
167-168°C/10mm expand Show data source
197 °C/27 mmHg(lit.) expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5CH2SC6H5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05210325 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Has been used in a sequence for the introduction of an ortho-substituent into aromatic amines by base-induced rearrangement of an amino sulfonium salt: J. Am. Chem. Soc., 100, 7600 (1978):
  • • Lithiation of phenylthioethers, (t-BuLi/HMPA) leads exclusively to the ɑ-lithio derivatives, which react with electrophiles such as alkyl halides and carbonyl compounds: Tetrahedron Lett., 1961 (1977).
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PATENTS

PATENTS

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INTERNET

INTERNET

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