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Merck
CN

N27314

3-Nitrotoluene

99%

Synonym(s):

1-Methyl-3-nitrobenzene

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About This Item

Linear Formula:
CH3C6H4NO2
CAS Number:
99-08-1
Molecular Weight:
137.14
UNSPSC Code:
12352100
NACRES:
NA.22
PubChem Substance ID:
24897588
EC Number:
202-728-6
Beilstein/REAXYS Number:
1906910
MDL number:
MFCD00007265
Assay:
99%
Form:
liquid

Key Documents

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InChI key

QZYHIOPPLUPUJF-UHFFFAOYSA-N

InChI

1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3

SMILES string

Cc1cccc(c1)[N+]([O-])=O

vapor density

4.73 (vs air)

vapor pressure

1 mmHg ( 50.2 °C)

assay

99%

form

liquid

refractive index

n20/D 1.541 (lit.)

bp

230-231 °C (lit.)

mp

14-16 °C (lit.)

density

1.157 g/mL at 25 °C (lit.)

Quality Level

100

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Warning

Hazard Classifications

Acute Tox. 4 Oral - Aquatic Chronic 2 - STOT RE 2

Storage Class

6.1A - Combustible acute toxic Cat. 1 and 2 / very toxic hazardous materials

wgk

WGK 3

flash_point_f

208.4 °F

flash_point_c

98 °C

ppe

Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter

Regulatory Information

危险化学品
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Certificates of Analysis (COA)

Lot/Batch Number
MKCW0752
MKCW9773
MKCW9826
MKCT9671
MKCR4279

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L E Hallas et al.
Applied and environmental microbiology, 45(4), 1234-1241 (1983-04-01)
The transformation of mono- and dinitroaromatic compounds was measured in sewage effluent maintained under aerobic or anaerobic conditions. Most of the nitrobenzene, 3- and 4-nitrobenzoic acids, and 3- and 4-nitrotoluenes and much of the 1,2- and 1,3-dinitrobenzenes disappeared both in
D J Doolittle et al.
Cancer research, 43(6), 2836-2842 (1983-06-01)
The nitrotoluenes failed to induce unscheduled DNA synthesis in in vitro cultures of rat hepatocytes. Because intestinal bacteria are known to be involved in the metabolic activation of other nitroaromatic compounds, the genotoxicity of the nitrotoluenes was evaluated using an
D E Rickert et al.
Chemico-biological interactions, 52(2), 131-139 (1984-12-01)
The mononitrotoluenes are important industrial chemicals which display isomeric specificity in their ability to induce hepatic DNA excision repair in Fischer-344 rats. Covalent binding of the structurally related hepatocarcinogen, 2,6-dinitrotoluene, to hepatic DNA is markedly decreased by prior administration of
Daniel Meyer et al.
Applied and environmental microbiology, 71(11), 6624-6632 (2005-11-05)
Escherichia coli JM101(pSPZ3), containing xylene monooxygenase (XMO) from Pseudomonas putida mt-2, catalyzes specific oxidations and reductions of m-nitrotoluene and derivatives thereof. In addition to reactions catalyzed by XMO, we focused on biotransformations by native enzymes of the E. coli host
J K Dunnick et al.
Fundamental and applied toxicology : official journal of the Society of Toxicology, 22(3), 411-421 (1994-04-01)
Nitrotoluenes are high-production-volume chemicals used in the synthesis of agricultural chemicals and in various dyes. Because of differences in the metabolism of the three isomers and their capabilities to bind to DNA, comparative toxicity studies of o-, m-, and p-nitrotoluene
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