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640-61-9 molecular structure
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N,4-dimethylbenzene-1-sulfonamide

ChemBase ID: 148095
Molecular Formular: C8H11NO2S
Molecular Mass: 185.24344
Monoisotopic Mass: 185.0510496
SMILES and InChIs

SMILES:
Cc1ccc(cc1)S(=O)(=O)NC
Canonical SMILES:
CNS(=O)(=O)c1ccc(cc1)C
InChI:
InChI=1S/C8H11NO2S/c1-7-3-5-8(6-4-7)12(10,11)9-2/h3-6,9H,1-2H3
InChIKey:
GWLOGZRVYXAHRE-UHFFFAOYSA-N

Cite this record

CBID:148095 http://www.chembase.cn/molecule-148095.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N,4-dimethylbenzene-1-sulfonamide
IUPAC Traditional name
N,4-dimethylbenzenesulfonamide
Synonyms
N-Methyl-p-toluenesulfonamide
N,4-Dimethylbenzenesulfonamide
N,4-dimethylbenzene-1-sulfonamide
N-甲基对甲苯磺酰胺
CAS Number
640-61-9
EC Number
211-366-8
MDL Number
MFCD00008285
PubChem SID
162242272
24848913
PubChem CID
12543

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12543 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.414324  H Acceptors
H Donor LogD (pH = 5.5) 1.3163693 
LogD (pH = 7.4) 1.316002  Log P 1.3163741 
Molar Refractivity 48.1538 cm3 Polarizability 19.215279 Å3
Polar Surface Area 46.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
76-79 °C(lit.) expand Show data source
77 - 79°C expand Show data source
Hydrophobicity(logP)
1.42 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 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
95+% expand Show data source
98% expand Show data source
Linear Formula
CH3C6H4SO2NHCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 148601 external link
Packaging
25, 100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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