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6627-34-5 molecular structure
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2,5-dichloro-4-nitroaniline

ChemBase ID: 79141
Molecular Formular: C6H4Cl2N2O2
Molecular Mass: 207.01416
Monoisotopic Mass: 205.96498274
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(c(cc1Cl)N)Cl)[O-]
Canonical SMILES:
Clc1cc([N+](=O)[O-])c(cc1N)Cl
InChI:
InChI=1S/C6H4Cl2N2O2/c7-3-2-6(10(11)12)4(8)1-5(3)9/h1-2H,9H2
InChIKey:
JBXZCPXEYAEMJS-UHFFFAOYSA-N

Cite this record

CBID:79141 http://www.chembase.cn/molecule-79141.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dichloro-4-nitroaniline
IUPAC Traditional name
2,5-dichloro-4-nitroaniline
Synonyms
2,5-Dichloro-4-nitroaniline
2,5-Dichloro-4-nitroaniline
2,5-二氯-4-硝基苯胺
CAS Number
6627-34-5
EC Number
229-591-5
MDL Number
MFCD00025157
Beilstein Number
2211952
PubChem SID
24874396
162043904
PubChem CID
23108

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.355885  H Acceptors
H Donor LogD (pH = 5.5) 2.292393 
LogD (pH = 7.4) 2.2923934  Log P 2.2923934 
Molar Refractivity 46.6885 cm3 Polarizability 17.316278 Å3
Polar Surface Area 69.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
153-156°C expand Show data source
154-158 °C(lit.) expand Show data source
RTECS
BX2950000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H315-H319-H335-H303 expand Show data source
GHS Precautionary statements
P261-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% expand Show data source
98% expand Show data source
Linear Formula
Cl2C6H2(NO2)NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 524204 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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