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88-63-1 molecular structure
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2,4-diaminobenzene-1-sulfonic acid

ChemBase ID: 89370
Molecular Formular: C6H8N2O3S
Molecular Mass: 188.20432
Monoisotopic Mass: 188.02556313
SMILES and InChIs

SMILES:
S(=O)(=O)(c1c(cc(cc1)N)N)O
Canonical SMILES:
Nc1ccc(c(c1)N)S(=O)(=O)O
InChI:
InChI=1S/C6H8N2O3S/c7-4-1-2-6(5(8)3-4)12(9,10)11/h1-3H,7-8H2,(H,9,10,11)
InChIKey:
JVMSQRAXNZPDHF-UHFFFAOYSA-N

Cite this record

CBID:89370 http://www.chembase.cn/molecule-89370.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-diaminobenzene-1-sulfonic acid
IUPAC Traditional name
2,4-diaminobenzenesulfonic acid
Synonyms
2,4-Diaminobenzenesulphonic acid
2,4-Diaminobenzenesulfonic acid
2,4-DIAMINO BENZENE SULFONIC ACID
2,4-Diaminobenzenesulfonic acid
2,4-二氨基苯磺酸
CAS Number
88-63-1
EC Number
201-846-5
MDL Number
MFCD00035772
Beilstein Number
2694057
PubChem SID
24859688
162076250
PubChem CID
66623

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -4.7353497  H Acceptors
H Donor LogD (pH = 5.5) -2.4790154 
LogD (pH = 7.4) -2.8717892  Log P -0.7937633 
Molar Refractivity 46.0813 cm3 Polarizability 17.292017 Å3
Polar Surface Area 106.41 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
260-266 °C (dec.) expand Show data source
260-266°C expand Show data source
RTECS
DB5900000 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
36/38-43 expand Show data source
Safety Statements
26-36/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H317-H319 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
≥98.0% (T) expand Show data source
95+% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C6H8N2O3S expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05212634 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 32778 external link
Packaging
50 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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