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81-20-9 molecular structure
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81-20-9 molecular structure
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1,3-dimethyl-2-nitrobenzene

ChemBase ID: 78168
Molecular Formular: C8H9NO2
Molecular Mass: 151.16256
Monoisotopic Mass: 151.06332853
SMILES and InChIs

SMILES:
 [N+](=O)(c1c(cccc1C)C)[O-]
Canonical SMILES:
 [O-][N+](=O)c1c(C)cccc1C
InChI:
 InChI=1S/C8H9NO2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3
InChIKey:
 HDFQKJQEWGVKCQ-UHFFFAOYSA-N

Cite this record

CBID:78168 http://www.chembase.cn/molecule-78168.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-dimethyl-2-nitrobenzene
IUPAC Traditional name
1,3-dimethyl-2-nitrobenzene
Synonyms
2,6-Dimethylnitrobenzene
2-Nitro-m-xylene
1,3-Dimethyl-2-nitrobenzene
1,3-Dimethyl-2-nitrobenzene
2-Nitro-m-xylene
2,6-Dimethylnitrobenzene 99%
1,3-DIMETHYL-2-NITROBENZENE
2-硝基间二甲苯
2-硝基间二甲苯
2,6-二甲基硝基苯
CAS Number
81-20-9
EC Number
201-333-6
MDL Number
MFCD00007181
Beilstein Number
2046066
PubChem SID
24865614
24869618
162042982
24897598
24867751
PubChem CID
6672

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Sigma Aldrich N28353 external link Add to cart 40900 external link Add to cart 45991 external link Add to cart 442243 external link Add to cart
MP Biomedicals 05204071 external link Add to cart
Alfa Aesar L05546 external link Add to cart
Apollo Scientific OR17602 external link Add to cart
PubChem 6672 external link
Bide Pharmatech BD42040
Data Source Data ID Price
Sigma Aldrich
N28353 external link Add to cart Please log in.
40900 external link Add to cart Please log in.
45991 external link Add to cart Please log in.
442243 external link Add to cart Please log in.
MP Biomedicals
05204071 external link Add to cart Please log in.
Alfa Aesar
L05546 external link Add to cart Please log in.
Apollo Scientific
OR17602 external link Add to cart Please log in.
Bide Pharmatech
BD42040 Please log in.
Data Source Data ID
PubChem 6672 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 2  H Donor 0 
LogD (pH = 5.5) 2.9400728  LogD (pH = 7.4) 2.9400728 
Log P 2.9400728  Molar Refractivity 42.4609 cm3
Polarizability 15.723428 Å3 Polar Surface Area 43.14 Å2
Rotatable Bonds 1  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
14-16 °C(lit.) expand Show data source
14-16°C expand Show data source
14-16°C expand Show data source
Boiling Point
225 °C/744 mmHg(lit.) expand Show data source
225°C/744mm expand Show data source
225-227°C expand Show data source
Flash Point
190.4 °F expand Show data source
87°C(188°F) expand Show data source
88 °C expand Show data source
88°C expand Show data source
Density
1.110 expand Show data source
1.112 expand Show data source
1.112 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.521 expand Show data source
1.5220 expand Show data source
n20/D 1.521 expand Show data source
n20/D 1.521(lit.) expand Show data source
Storage Warning
Toxic expand Show data source
RTECS
ZE4686000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
UN Number
1665 expand Show data source
UN1665 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
20/21-51/53 expand Show data source
51/53 expand Show data source
Safety Statements
61 expand Show data source
9-36/37-57 expand Show data source
TSCA Listed
是 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS09 expand Show data source
GHS Hazard statements
H311-H331-H227-H303-H401-H411 expand Show data source
H411 expand Show data source
GHS Precautionary statements
P210-P361-P302+P352-P321-P405-P501A expand Show data source
P273 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
RID/ADR
UN 1665 6.1/PG 2 expand Show data source
Purity
≥98.0% (GC) expand Show data source
98% expand Show data source
99% expand Show data source
Grade
analytical standard expand Show data source
analytical standard, for environmental analysis expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Packaging
ampule of 1000 mg expand Show data source
Linear Formula
(CH3)2C6H3NO2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05204071 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - N28353 external link
Packaging
5, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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