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603-71-4 molecular structure
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1,3,5-trimethyl-2-nitrobenzene

ChemBase ID: 107650
Molecular Formular: C9H11NO2
Molecular Mass: 165.18914
Monoisotopic Mass: 165.0789786
SMILES and InChIs

SMILES:
Cc1cc(C)c(c(C)c1)[N+](=O)[O-]
Canonical SMILES:
Cc1cc(C)cc(c1[N+](=O)[O-])C
InChI:
InChI=1S/C9H11NO2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3
InChIKey:
SCEKDQTVGHRSNS-UHFFFAOYSA-N

Cite this record

CBID:107650 http://www.chembase.cn/molecule-107650.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3,5-trimethyl-2-nitrobenzene
IUPAC Traditional name
1,3,5-trimethyl-2-nitrobenzene
Synonyms
1,3,5-Trimethyl-2-nitrobenzene
2-Nitromesitylene
NITROMESITYLENE
1,3,5-三甲基-2-硝基苯
2-硝基间三甲苯
CAS Number
603-71-4
EC Number
210-054-9
MDL Number
MFCD00007170
PubChem SID
162094090
PubChem CID
69051

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 69051 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.453494  LogD (pH = 7.4) 3.453494 
Log P 3.453494  Molar Refractivity 48.5063 cm3
Polarizability 17.484648 Å3 Polar Surface Area 45.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
41-44 °C(lit.) expand Show data source
Boiling Point
255 °C(lit.) expand Show data source
Flash Point
186.8 °F expand Show data source
86 °C expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
11-20/21/22-36/37/38 expand Show data source
Safety Statements
16-26-36/37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
Purity
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
(CH3)3C6H2NO2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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