Home > Compound List > Compound details
34033-44-8 molecular structure
click picture or here to close

2,4-dichloro-5-nitroaniline

ChemBase ID: 53729
Molecular Formular: C6H4Cl2N2O2
Molecular Mass: 207.01416
Monoisotopic Mass: 205.96498274
SMILES and InChIs

SMILES:
c1([N+](=O)[O-])cc(c(cc1Cl)Cl)N
Canonical SMILES:
[O-][N+](=O)c1cc(N)c(cc1Cl)Cl
InChI:
InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(10(11)12)2-5(3)9/h1-2H,9H2
InChIKey:
ZYBHVQKBRBVBRX-UHFFFAOYSA-N

Cite this record

CBID:53729 http://www.chembase.cn/molecule-53729.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dichloro-5-nitroaniline
IUPAC Traditional name
2,4-dichloro-5-nitroaniline
Synonyms
2,4-Dichloro-5-nitroaniline
CAS Number
34033-44-8
MDL Number
MFCD00100120
PubChem SID
162058492
PubChem CID
609826

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 609826 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.863722  H Acceptors
H Donor LogD (pH = 5.5) 2.2923894 
LogD (pH = 7.4) 2.2923934  Log P 2.2923934 
Molar Refractivity 47.6927 cm3 Polarizability 17.313652 Å3
Polar Surface Area 71.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle