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50903-10-1 molecular structure
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1,3-dichloro-5-methoxy-2,4,6-trinitrobenzene

ChemBase ID: 167084
Molecular Formular: C7H3Cl2N3O7
Molecular Mass: 312.02062
Monoisotopic Mass: 310.93480481
SMILES and InChIs

SMILES:
c1(c(c(c(c(c1[N+](=O)[O-])Cl)[N+](=O)[O-])OC)[N+](=O)[O-])Cl
Canonical SMILES:
COc1c([N+](=O)[O-])c(Cl)c(c(c1[N+](=O)[O-])Cl)[N+](=O)[O-]
InChI:
InChI=1S/C7H3Cl2N3O7/c1-19-7-5(11(15)16)2(8)4(10(13)14)3(9)6(7)12(17)18/h1H3
InChIKey:
CNNAAYAAYYSHRV-UHFFFAOYSA-N

Cite this record

CBID:167084 http://www.chembase.cn/molecule-167084.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-dichloro-5-methoxy-2,4,6-trinitrobenzene
IUPAC Traditional name
1,3-dichloro-5-methoxy-2,4,6-trinitrobenzene
Synonyms
1,3-Dichloro-5-methoxy-2,4,6-trinitrobenzene
CAS Number
50903-10-1
PubChem SID
162261217
PubChem CID
14794057

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D435300 external link Add to cart
PubChem 14794057 external link
Data Source Data ID Price
TRC
D435300 external link Add to cart Please log in.
Data Source Data ID
PubChem 14794057 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8436165  LogD (pH = 7.4) 2.8436165 
Log P 2.8436165  Molar Refractivity 64.1049 cm3
Polarizability 23.074776 Å3 Polar Surface Area 146.69 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Apperance
Yellow Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D435300 external link
Trinitrobenzene derivatives.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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