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62790-50-5 molecular structure
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4-chloro-2-methyl-6-nitroaniline

ChemBase ID: 33206
Molecular Formular: C7H7ClN2O2
Molecular Mass: 186.59568
Monoisotopic Mass: 186.01960515
SMILES and InChIs

SMILES:
c1(cc(cc(c1N)C)Cl)[N+](=O)[O-]
Canonical SMILES:
Clc1cc(C)c(c(c1)[N+](=O)[O-])N
InChI:
InChI=1S/C7H7ClN2O2/c1-4-2-5(8)3-6(7(4)9)10(11)12/h2-3H,9H2,1H3
InChIKey:
QDSCDFKGUAONPC-UHFFFAOYSA-N

Cite this record

CBID:33206 http://www.chembase.cn/molecule-33206.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-2-methyl-6-nitroaniline
IUPAC Traditional name
4-chloro-2-methyl-6-nitroaniline
Synonyms
4-Chloro-2-methyl-6-nitroaniline
2-Amino-5-chloro-3-nitrotoluene
2-Amino-5-chloro-3-methylnitrobenzene
4-Chloro-6-nitro-o-toluidine
4-Chloro-2-methyl-6-nitroaniline
4-氯-2-甲基-6-硝基苯胺
CAS Number
62790-50-5
MDL Number
MFCD01320687
PubChem SID
160996513
PubChem CID
182355

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.872303  H Acceptors
H Donor LogD (pH = 5.5) 2.8517697 
LogD (pH = 7.4) 2.8517702  Log P 2.8517702 
Molar Refractivity 46.9249 cm3 Polarizability 17.049599 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
121-123°C expand Show data source
121-123°C expand Show data source
129 - 131°C expand Show data source
Hydrophobicity(logP)
3.058 expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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