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16245-77-5 molecular structure
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benzene-1,4-diamine; sulfuric acid

ChemBase ID: 287471
Molecular Formular: C6H10N2O4S
Molecular Mass: 206.2196
Monoisotopic Mass: 206.03612781
SMILES and InChIs

SMILES:
Nc1ccc(N)cc1.O=S(=O)(O)O
Canonical SMILES:
OS(=O)(=O)O.Nc1ccc(cc1)N
InChI:
InChI=1S/C6H8N2.H2O4S/c7-5-1-2-6(8)4-3-5;1-5(2,3)4/h1-4H,7-8H2;(H2,1,2,3,4)
InChIKey:
UFPKLWVNKAMAPE-UHFFFAOYSA-N

Cite this record

CBID:287471 http://www.chembase.cn/molecule-287471.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzene-1,4-diamine; sulfuric acid
IUPAC Traditional name
p-phenylenediamine; sulfuric acid
Synonyms
Benzene-1,4-diamine sulfate
p-Phenylenediamine sulfate
对苯二胺硫酸盐
CAS Number
16245-77-5
EC Number
240-357-1
MDL Number
MFCD00035510
PubChem SID
180673002
PubChem CID
27769

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 27769 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.66595453  LogD (pH = 7.4) 0.2688585 
Log P 0.3153939  Molar Refractivity 35.4588 cm3
Polarizability 12.613847 Å3 Polar Surface Area 52.04 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300°C expand Show data source
Storage Warning
Hygroscopic expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
UN2811 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
23/24/25-36-43-50/53-68 expand Show data source
Safety Statements
28-36/37-45-60-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Hazard statements
H301-H311-H331-H319-H317-H341-H400-H410 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P361-P405-P501A expand Show data source
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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