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945-51-7 molecular structure
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(benzenesulfinyl)benzene

ChemBase ID: 70013
Molecular Formular: C12H10OS
Molecular Mass: 202.2722
Monoisotopic Mass: 202.04523594
SMILES and InChIs

SMILES:
S(=O)(c1ccccc1)c1ccccc1
Canonical SMILES:
O=S(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C12H10OS/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
InChIKey:
JJHHIJFTHRNPIK-UHFFFAOYSA-N

Cite this record

CBID:70013 http://www.chembase.cn/molecule-70013.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(benzenesulfinyl)benzene
IUPAC Traditional name
diphenyl sulfoxide
Synonyms
Diphenyl sulfoxide
Diphenyl sulphoxide
Phenyl sulfoxide
Diphenyl sulfoxide
苯基亚砜
二苯基亚砜
CAS Number
945-51-7
EC Number
213-415-9
MDL Number
MFCD00002085
Beilstein Number
1908444
PubChem SID
162035738
24898426
PubChem CID
13679

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 2.7878532  Molar Refractivity 60.1138 cm3
Polarizability 23.714191 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
LogD (pH = 5.5) 2.7878532  LogD (pH = 7.4) 2.7878532 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
69-71 °C(lit.) expand Show data source
69-71°C expand Show data source
69-72 °C expand Show data source
69-72°C expand Show data source
Boiling Point
206-208 °C/13 mmHg(lit.) expand Show data source
206-208°C/13mm expand Show data source
206-208°C/13mm expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
RTECS
DA9185000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
R:36/37/38 expand Show data source
Safety Statements
22-24/25 expand Show data source
S:20-25-26-37/39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (GC) expand Show data source
95+% expand Show data source
96% expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
(C6H5)2SO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05208314 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - P35405 external link
Packaging
25, 100 g in poly bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • With trifluoromethanesulfonic anhydride generates a powerful promoter system in chemoselective glycosylations using thioglycosides: Org. Lett., 5, 1519 (2003).
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PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

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