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131-73-7 molecular structure
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2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline

ChemBase ID: 127688
Molecular Formular: C12H5N7O12
Molecular Mass: 439.2078
Monoisotopic Mass: 438.99961864
SMILES and InChIs

SMILES:
c1c(cc(c(c1[N+](=O)[O-])Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1cc(cc(c1Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI:
InChI=1S/C12H5N7O12/c20-14(21)5-1-7(16(24)25)11(8(2-5)17(26)27)13-12-9(18(28)29)3-6(15(22)23)4-10(12)19(30)31/h1-4,13H
InChIKey:
CBCIHIVRDWLAME-UHFFFAOYSA-N

Cite this record

CBID:127688 http://www.chembase.cn/molecule-127688.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline
IUPAC Traditional name
hexanitrodiphenylamine
Synonyms
HNDA
HNDPA
Dipicrylamine
Hexamine
hexil
hexyl
hexite
hexamin
GE - Hexa
IT - Esanitro difenilamina
Hexanitrodiphenylamine
CAS Number
131-73-7
PubChem SID
162222006
PubChem CID
8576
Wikipedia Title
Hexanitrodiphenylamine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.1842313  H Acceptors 13 
H Donor LogD (pH = 5.5) 2.7496247 
LogD (pH = 7.4) 2.7414384  Log P 4.353077 
Molar Refractivity 98.4924 cm3 Polarizability 33.219826 Å3
Polar Surface Area 286.95 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Solubility
Soluble in acetone, warm glacial acetic acid, nitric acid, or aqueous alkalies except potassium hydroxide. expand Show data source
Apperance
Crystalline solid. Yellow to orange. As ordinarily manufactured, it is yellow brown. expand Show data source
Melting Point
469° to 473 °F (243° to 245 °C) with decomposition. expand Show data source
Density
1.64 g/cm3 (pressed) expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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