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61702-44-1 molecular structure
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2-chlorobenzene-1,4-diamine; sulfuric acid

ChemBase ID: 110398
Molecular Formular: C6H9ClN2O4S
Molecular Mass: 240.66466
Monoisotopic Mass: 239.99715546
SMILES and InChIs

SMILES:
OS(=O)(=O)O.Nc1ccc(N)c(Cl)c1
Canonical SMILES:
OS(=O)(=O)O.Nc1ccc(c(c1)Cl)N
InChI:
InChI=1S/C6H7ClN2.H2O4S/c7-5-3-4(8)1-2-6(5)9;1-5(2,3)4/h1-3H,8-9H2;(H2,1,2,3,4)
InChIKey:
GQFGHCRXPLROOF-UHFFFAOYSA-N

Cite this record

CBID:110398 http://www.chembase.cn/molecule-110398.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chlorobenzene-1,4-diamine; sulfuric acid
IUPAC Traditional name
2-chlorobenzene-1,4-diamine; sulfuric acid
Synonyms
2-Chloro-1,4-diaminobenzene monosulfate
2-Chloro-p-phenylenediamine monosulfate
2-Chloro-1,4-diaminobenzene sulfate
2-Chloro-p-phenylenediamine sulfate
o-CHLORO-p-PHENYLENEDIAMINE SULFATE
2-Chlorobenzene-1,4-diamine sulfate
2-chlorobenzene-1,4-diamine; sulfuric acid
2-氯-1,4-苯二胺 单硫酸盐
2-氯对苯二胺 单硫酸盐
2-氯对亚苯基二胺 硫酸
CAS Number
61702-44-1
EC Number
262-915-3
MDL Number
MFCD00013004
Beilstein Number
8441373
PubChem SID
24854556
162095871
PubChem CID
22584

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.7435269  LogD (pH = 7.4) 0.91670954 
Log P 0.9194386  Molar Refractivity 40.2636 cm3
Polarizability 14.48276 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
251 - 253°C expand Show data source
251°C expand Show data source
251-253°C expand Show data source
Hydrophobicity(logP)
0.765 expand Show data source
RTECS
CZ1581000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN2811 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
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
20/21-36/37/38 expand Show data source
R:22 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
9-26-36/37-60 expand Show data source
S:36/37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H312-H315-H319-H332-H335 expand Show data source
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97.0% (GC/T) expand Show data source
95% expand Show data source
95+% expand Show data source
Grade
technical expand Show data source
Salt Data
H2SO4 expand Show data source
Certificate of Analysis
Download expand Show data source
Ignition Residue
≤1% expand Show data source
Empirical Formula (Hill Notation)
C6H7ClN2 · H2SO4 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05214846 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 24240 external link
Packaging
100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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