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15950-17-1 molecular structure
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4-chloro-N-methyl-2-nitroaniline

ChemBase ID: 92723
Molecular Formular: C7H7ClN2O2
Molecular Mass: 186.59568
Monoisotopic Mass: 186.01960515
SMILES and InChIs

SMILES:
N(c1c(cc(cc1)Cl)[N+](=O)[O-])C
Canonical SMILES:
CNc1ccc(cc1[N+](=O)[O-])Cl
InChI:
InChI=1S/C7H7ClN2O2/c1-9-6-3-2-5(8)4-7(6)10(11)12/h2-4,9H,1H3
InChIKey:
LUTBHMSHJATKIS-UHFFFAOYSA-N

Cite this record

CBID:92723 http://www.chembase.cn/molecule-92723.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-N-methyl-2-nitroaniline
IUPAC Traditional name
4-chloro-N-methyl-2-nitroaniline
Synonyms
N-Methyl 4-chloro-2-nitroaniline
4-chloro-N-methyl-2-nitroaniline
CAS Number
15950-17-1
MDL Number
MFCD00461746
PubChem SID
162079421
PubChem CID
2736836

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736836 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.91844  H Acceptors
H Donor LogD (pH = 5.5) 2.6400523 
LogD (pH = 7.4) 2.6400528  Log P 2.6400528 
Molar Refractivity 47.3771 cm3 Polarizability 17.120394 Å3
Polar Surface Area 55.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
106 - 108°C expand Show data source
Hydrophobicity(logP)
3.001 expand Show data source
Storage Warning
Toxic expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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