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62337-00-2 molecular structure
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disodium 3,6-bis[(E)-2-(2-arsonophenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonate

ChemBase ID: 295221
Molecular Formular: C22H16As2N4Na2O14S2
Molecular Mass: 820.33358
Monoisotopic Mass: 819.83317377
SMILES and InChIs

SMILES:
c1ccc(c(c1)/N=N/c1c(cc2cc(c(c(c2c1O)O)/N=N/c1ccccc1[As](=O)(O)O)S(=O)(=O)[O-])S(=O)(=O)[O-])[As](=O)(O)O.[Na+].[Na+]
Canonical SMILES:
Oc1c2c(cc(c1/N=N/c1ccccc1[As](=O)(O)O)S(=O)(=O)[O-])cc(c(c2O)/N=N/c1ccccc1[As](=O)(O)O)S(=O)(=O)[O-].[Na+].[Na+]
InChI:
InChI=1S/C22H18As2N4O14S2.2Na/c29-21-18-11(9-16(43(37,38)39)19(21)27-25-14-7-3-1-5-12(14)23(31,32)33)10-17(44(40,41)42)20(22(18)30)28-26-15-8-4-2-6-13(15)24(34,35)36;;/h1-10,29-30H,(H2,31,32,33)(H2,34,35,36)(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2/b27-25+,28-26+;;
InChIKey:
KSSZSGSRTIMTBY-LDLMNINZSA-L

Cite this record

CBID:295221 http://www.chembase.cn/molecule-295221.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium 3,6-bis[(E)-2-(2-arsonophenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonate
IUPAC Traditional name
disodium 3,6-bis[(E)-2-(2-arsonophenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonate
Synonyms
3,6-Bis(2,2'-arsonophenylazo)-4,5-dihydroxy-2,7-naphthalenedisulfonic acid disodium salt
Arsenazo III disodium salt
disodium 3,6-bis((o-arsonophenyl)azo)-4,5-dihydroxyNaphthalene-2,7-disulphonate
偶氮砷 III 二钠盐
CAS Number
62337-00-2
EC Number
263-516-7
MDL Number
MFCD00003936
PubChem SID
180680752
PubChem CID
5748677

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5748677 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -3.1470242  H Acceptors 18 
H Donor LogD (pH = 5.5) -6.4376693 
LogD (pH = 7.4) -6.9427567  Log P 2.4512 
Molar Refractivity 146.0864 cm3 Polarizability 62.024307 Å3
Polar Surface Area 319.36 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>320°C 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
UN3465 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
II expand Show data source
Risk Statements
23/25-50/53 expand Show data source
Safety Statements
20/21-28-45-60-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS09 expand Show data source
GHS Hazard statements
H301-H331-H400-H410 expand Show data source
GHS Precautionary statements
P261-P301+P310-P321-P304+P340-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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