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123333-91-5 molecular structure
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2,4-dichlorobenzene-1-diazonium 5-sulfonaphthalene-1-sulfonate hydrate

ChemBase ID: 158664
Molecular Formular: C16H12Cl2N2O7S2
Molecular Mass: 479.31168
Monoisotopic Mass: 477.94629809
SMILES and InChIs

SMILES:
c1cc2c(cccc2S(=O)(=O)[O-])c(c1)S(=O)(=O)O.c1cc(c(cc1Cl)Cl)[N+]#N.O
Canonical SMILES:
[O-]S(=O)(=O)c1cccc2c1cccc2S(=O)(=O)O.N#[N+]c1ccc(cc1Cl)Cl.O
InChI:
InChI=1S/C10H8O6S2.C6H3Cl2N2.H2O/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;7-4-1-2-6(10-9)5(8)3-4;/h1-6H,(H,11,12,13)(H,14,15,16);1-3H;1H2/q;+1;/p-1
InChIKey:
SPGAUZWLXGQOLT-UHFFFAOYSA-M

Cite this record

CBID:158664 http://www.chembase.cn/molecule-158664.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dichlorobenzene-1-diazonium 5-sulfonaphthalene-1-sulfonate hydrate
IUPAC Traditional name
2,4-dichlorobenzenediazonium 5-sulfonaphthalene-1-sulfonate hydrate
Synonyms
2,4-Dichlorophenyldiazonium 1,5-naphthalenedisulfonate
2,4-DCPD
2,4-Dichlorobenzenediazonium 1,5-naphthalenedisulfonate hydrate
CAS Number
123333-91-5
MDL Number
MFCD08457580
PubChem SID
162252800
24859273
PubChem CID
16212024

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
320609 external link Add to cart Please log in.
Data Source Data ID
PubChem 16212024 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.7168899  H Acceptors
H Donor LogD (pH = 5.5) -3.4282577 
LogD (pH = 7.4) -3.4282615  Log P 1.324536 
Molar Refractivity 62.6315 cm3 Polarizability 26.987928 Å3
Polar Surface Area 111.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
195 °C (dec.)(lit.) expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-27-28-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3261 8/PG 2 expand Show data source
Linear Formula
Cl2C6H3N2(O3SC10H6SO3H) · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 320609 external link
Application
Used in spectrophotometric detection of total bilirubin in serum.1,2
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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