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98-18-0 molecular structure
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3-aminobenzene-1-sulfonamide

ChemBase ID: 73588
Molecular Formular: C6H8N2O2S
Molecular Mass: 172.20492
Monoisotopic Mass: 172.03064851
SMILES and InChIs

SMILES:
Nc1cccc(c1)S(=O)(=O)N
Canonical SMILES:
Nc1cccc(c1)S(=O)(=O)N
InChI:
InChI=1S/C6H8N2O2S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)
InChIKey:
JPVKCHIPRSQDKL-UHFFFAOYSA-N

Cite this record

CBID:73588 http://www.chembase.cn/molecule-73588.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-aminobenzene-1-sulfonamide
IUPAC Traditional name
M-aminobenzenesulfonamide
Synonyms
3-aminobenzenesulfonamide
3-Aminobenzenesulfonamide
Metanilamide
3-(Aminosulphonyl)aniline
3-Aminobenzenesulphonamide
3-aminobenzene-1-sulfonamide
3-Amino-benzenesulfonamide
3-氨基苯磺酰胺
3-氨基苯磺胺
CAS Number
98-18-0
EC Number
202-646-0
MDL Number
MFCD00035781
PubChem SID
162038507
PubChem CID
7377

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.31208  H Acceptors
H Donor LogD (pH = 5.5) -0.2499087 
LogD (pH = 7.4) -0.25012335  Log P -0.24964938 
Molar Refractivity 42.9163 cm3 Polarizability 16.783173 Å3
Polar Surface Area 86.18 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
139-142°C expand Show data source
139-142°C expand Show data source
14 - 15°C expand Show data source
141-143 °C expand Show data source
Hydrophobicity(logP)
-0.572 expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
OY2200000 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Purity
95% expand Show data source
97% expand Show data source
97+% expand Show data source
98% expand Show data source
tech. 80% expand Show data source
Empirical Formula (Hill Notation)
C6H8N2O2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 724696 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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