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145-39-1 molecular structure
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1-tert-butyl-3,4,5-trimethyl-2,6-dinitrobenzene

ChemBase ID: 85641
Molecular Formular: C13H18N2O4
Molecular Mass: 266.29302
Monoisotopic Mass: 266.12665707
SMILES and InChIs

SMILES:
[N+](=O)(c1c(c(c(c(c1C(C)(C)C)[N+](=O)[O-])C)C)C)[O-]
Canonical SMILES:
Cc1c(C)c([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])C(C)(C)C
InChI:
InChI=1S/C13H18N2O4/c1-7-8(2)11(14(16)17)10(13(4,5)6)12(9(7)3)15(18)19/h1-6H3
InChIKey:
MINYPECWDZURGR-UHFFFAOYSA-N

Cite this record

CBID:85641 http://www.chembase.cn/molecule-85641.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-tert-butyl-3,4,5-trimethyl-2,6-dinitrobenzene
IUPAC Traditional name
musk tibetine
Synonyms
4,6-DINITRO-5-tert-BUTYLHEMIMELLITENE
1-(tert-butyl)-3,4,5-trimethyl-2,6-dinitrobenzene
CAS Number
145-39-1
MDL Number
MFCD00024266
PubChem SID
162072757
PubChem CID
67350

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 67350 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.9385347  LogD (pH = 7.4) 4.9385347 
Log P 4.9385347  Molar Refractivity 74.4969 cm3
Polarizability 26.687836 Å3 Polar Surface Area 91.64 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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