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2124-47-2 molecular structure
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2,4-dimethyl-5-nitroaniline

ChemBase ID: 57866
Molecular Formular: C8H10N2O2
Molecular Mass: 166.1772
Monoisotopic Mass: 166.07422757
SMILES and InChIs

SMILES:
c1(cc(c(cc1C)C)N)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1cc(N)c(cc1C)C
InChI:
InChI=1S/C8H10N2O2/c1-5-3-6(2)8(10(11)12)4-7(5)9/h3-4H,9H2,1-2H3
InChIKey:
DUIOVGPUAJSYCD-UHFFFAOYSA-N

Cite this record

CBID:57866 http://www.chembase.cn/molecule-57866.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dimethyl-5-nitroaniline
IUPAC Traditional name
2,4-dimethyl-5-nitroaniline
Synonyms
(2,4-Dimethyl-5-nitrophenyl)amine
5-Amino-2,4-dimethylnitrobenzene
2,4-Dimethyl-5-nitroaniline
CAS Number
2124-47-2
MDL Number
MFCD00025199
PubChem SID
162062629
PubChem CID
228007

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 228007 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1107907  LogD (pH = 7.4) 2.1111424 
Log P 2.111147  Molar Refractivity 47.1613 cm3
Polarizability 16.876143 Å3 Polar Surface Area 69.16 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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