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13909-34-7 molecular structure
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N-(phenylmethylidene)benzenesulfonamide

ChemBase ID: 156697
Molecular Formular: C13H11NO2S
Molecular Mass: 245.29694
Monoisotopic Mass: 245.0510496
SMILES and InChIs

SMILES:
c1ccc(cc1)/C=N/S(=O)(=O)c1ccccc1
Canonical SMILES:
O=S(=O)(c1ccccc1)/N=C/c1ccccc1
InChI:
InChI=1S/C13H11NO2S/c15-17(16,13-9-5-2-6-10-13)14-11-12-7-3-1-4-8-12/h1-11H
InChIKey:
MPNRJEPBAYEQBY-UHFFFAOYSA-N

Cite this record

CBID:156697 http://www.chembase.cn/molecule-156697.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(phenylmethylidene)benzenesulfonamide
IUPAC Traditional name
N-(phenylmethylidene)benzenesulfonamide
Synonyms
N-Benzylidenebenzenesulfonamide
CAS Number
13909-34-7
MDL Number
MFCD00011587
Beilstein Number
1964884
PubChem SID
162250834
24848170
24858166
PubChem CID
9602006

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9602006 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8444774  LogD (pH = 7.4) 2.8444796 
Log P 2.8444796  Molar Refractivity 67.815 cm3
Polarizability 26.60709 Å3 Polar Surface Area 46.5 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
78-81 °C expand Show data source
78-81 °C(lit.) 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
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Linear Formula
C6H5SO2N=CHC6H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 13465 external link
Other Notes
Starting material for the synthesis of the unstable 3-phenyl-2-(phenylsulfonyl)oxaziridine (Davis′ reagent) with oxone 1; This oxaziridine is used in many hydroxylation, epoxidation and other oxidation reactions 2,3
Sigma Aldrich - 301108 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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