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75159-10-3 molecular structure
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4-methyl-N-[(4-methylphenyl)methylidene]benzene-1-sulfonamide

ChemBase ID: 142721
Molecular Formular: C15H15NO2S
Molecular Mass: 273.3501
Monoisotopic Mass: 273.08234973
SMILES and InChIs

SMILES:
Cc1ccc(cc1)/C=N/S(=O)(=O)c1ccc(cc1)C
Canonical SMILES:
Cc1ccc(cc1)/C=N/S(=O)(=O)c1ccc(cc1)C
InChI:
InChI=1S/C15H15NO2S/c1-12-3-7-14(8-4-12)11-16-19(17,18)15-9-5-13(2)6-10-15/h3-11H,1-2H3
InChIKey:
CEZQVKAFKQRFDG-UHFFFAOYSA-N

Cite this record

CBID:142721 http://www.chembase.cn/molecule-142721.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-N-[(4-methylphenyl)methylidene]benzene-1-sulfonamide
IUPAC Traditional name
4-methyl-N-[(4-methylphenyl)methylidene]benzenesulfonamide
Synonyms
N-(4-Methylbenzylidene)-4-methylbenzenesulfonamide
N-(4-甲基亚苄基)-4-甲基苯磺酰胺
CAS Number
75159-10-3
MDL Number
MFCD02971476
Beilstein Number
2980175
PubChem SID
162236947
PubChem CID
9581574

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
712426 external link Add to cart Please log in.
Data Source Data ID
PubChem 9581574 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8713179  LogD (pH = 7.4) 3.8713224 
Log P 3.8713224  Molar Refractivity 77.8974 cm3
Polarizability 30.13687 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
115-120 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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 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
Purity
≥97.0% (HPLC) expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C15H15NO2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 712426 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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