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6380-08-1 molecular structure
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N-(4-aminophenyl)-4-methylbenzene-1-sulfonamide

ChemBase ID: 26230
Molecular Formular: C13H14N2O2S
Molecular Mass: 262.32746
Monoisotopic Mass: 262.0775987
SMILES and InChIs

SMILES:
S(=O)(=O)(Nc1ccc(N)cc1)c1ccc(cc1)C
Canonical SMILES:
Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)N
InChI:
InChI=1S/C13H14N2O2S/c1-10-2-8-13(9-3-10)18(16,17)15-12-6-4-11(14)5-7-12/h2-9,15H,14H2,1H3
InChIKey:
XKDFMOOUKPSLEM-UHFFFAOYSA-N

Cite this record

CBID:26230 http://www.chembase.cn/molecule-26230.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-aminophenyl)-4-methylbenzene-1-sulfonamide
IUPAC Traditional name
N-(4-aminophenyl)-4-methylbenzenesulfonamide
Synonyms
N1-(4-aminophenyl)-4-methylbenzene-1-sulphonamide
N-(4-Aminophenyl)-4-methylbenzenesulfonamide
N-(4-Aminophenyl)-4-methylbenzenesulfonamide
N-(4-氨基苯基)-4-甲基苯磺酰胺
CAS Number
6380-08-1
MDL Number
MFCD00134366
PubChem SID
160989537
24863127
PubChem CID
458884

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.5693035  H Acceptors
H Donor LogD (pH = 5.5) 2.1233356 
LogD (pH = 7.4) 2.1200135  Log P 2.1454065 
Molar Refractivity 72.6318 cm3 Polarizability 28.089853 Å3
Polar Surface Area 72.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
183 - 185°C expand Show data source
183-185 °C(lit.) expand Show data source
Hydrophobicity(logP)
1.852 expand Show data source
Storage Warning
IRRITANT 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
26-37/39 expand Show data source
TSCA Listed
false 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
95% expand Show data source
99% expand Show data source
Linear Formula
CH3C6H4SO2NHC6H4NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 371777 external link
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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