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14227-18-0 molecular structure
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1,3,5-trimethoxy-2-nitrobenzene

ChemBase ID: 76319
Molecular Formular: C9H11NO5
Molecular Mass: 213.18734
Monoisotopic Mass: 213.06372246
SMILES and InChIs

SMILES:
O(c1cc(c(c(c1)OC)[N+](=O)[O-])OC)C
Canonical SMILES:
COc1cc(OC)cc(c1[N+](=O)[O-])OC
InChI:
InChI=1S/C9H11NO5/c1-13-6-4-7(14-2)9(10(11)12)8(5-6)15-3/h4-5H,1-3H3
InChIKey:
VWYAWLZEMLQGJH-UHFFFAOYSA-N

Cite this record

CBID:76319 http://www.chembase.cn/molecule-76319.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3,5-trimethoxy-2-nitrobenzene
IUPAC Traditional name
1,3,5-trimethoxy-2-nitrobenzene
Synonyms
2-Nitro-1,3,5-trimethoxybenzene
2,4,6-Trimethoxynitrobenzene
1,3,5-Trimethoxy-2-nitrobenzene
2,4,6-Trimethoxynitrobenzene 98%
1,3,5-三甲氧基-2-硝基苯
CAS Number
14227-18-0
EC Number
000-000-0
MDL Number
MFCD00016992
Beilstein Number
2277262
PubChem SID
162041225
PubChem CID
518903

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 518903 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4402162  LogD (pH = 7.4) 1.4402162 
Log P 1.4402162  Molar Refractivity 51.7681 cm3
Polarizability 19.86534 Å3 Polar Surface Area 70.83 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
149-151°C expand Show data source
150-153°C expand Show data source
Storage Warning
Irritant expand Show data source
TSCA Listed
expand Show data source
Purity
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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