CAS 610-39-9|4-methyl-1,2-dinitrobenzene|3,4-DINITROTOLUENE|1,2-DINO2 4-methyl benzene|3,4-二硝基甲苯|3,4-Dinitrotoluene|4-Methyl-1,2-dinitrobenzene|3,4-dinitrotoluene|3,4-dinitrotoluene|1-methyl-3,...

Molecular Formula

C₇H₆N₂O₄

Molecular Mass

182.13354

Exact Mass

182.03275668

InChI

InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3

InChIKey

INYDMNPNDHRJQJ-UHFFFAOYSA-N

Canonic Smiles

Cc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-]

Isomeric Smiles

Cc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-]

JChem

LogD (pH = 7.4)

2.37

LogD (pH = 5.5)

2.37

Log P

2.37

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Polar Surface Area

86.28

Polarizability

15.75

Molar Refractivity

43.74

LOG S

-3.38

IUPAC name

4-methyl-1,2-dinitrobenzene

Synonyms

3,4-DINITROTOLUENE3,4-二硝基甲苯3,4-Dinitrotoluene4-Methyl-1,2-dinitrobenzene3,4-dinitrotoluene3,4-dinitrotoluene1-methyl-3,4-dinitrobenzene3,4-DNT

IUPAC Traditional name

1,2-DINO2 4-methyl benzene 3,4-dinitrotoluene

MDL Number

CompTox Database

Reaxys Registry

MetaCyc Database

Rhea Database

ACToR Database

CHEBI ID

NMRShiftDB Database

SureChEMBL Database

European Hazard Symbols

Nature polluting (N)

Harmful (Xn)

Toxic (T)

MSDS Link

Download link

Risk Statements

R:22-58

45-23/24/25-48/22-51/53-62-68

RTECS

XT2100000

Safety Statements

S:36/37/39-61

53-45-61

GHS Pictograms

Respiratory sensitization, category 1

Germ cell mutagenicity, categories 1A,1B,2

Carcinogenicity, categories 1A,1B,2

Reproductive toxicity, categories 1A,1B,2

Specific Target Organ Toxicity – Single exposure, categories 1,2

Specific Target Organ Toxicity – Repeated exposure, categories 1,2

Aspiration Hazard, category 1

Acute toxicity (oral, dermal, inhalation), categories 1,2,3

Hazardous to the aquatic environment

Acute hazard, category1

Chronic hazard, categories 1,2

GHS Signal Word

Danger

RID/ADR

UN 3454 6.1/PG 2

Hazard Class

6.1

GHS Precautionary statements

P201-P261-P273-P280-P301+P310-P311

UN Number

3454

German water hazard class

Packing Group

GHS Hazard statements

H301-H311-H331-H341-H350-H361f-H373-H411

Personal Protective Equipment

Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

Certificate of Analysis

Download link

Linear Formula

CH3C6H3(NO2)2

Purity

99%

97%

Physical Property

Melting Point

59°C

54-57 °C(lit.)

Flash Point

113 °C

235.4 °F

No Data Available

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No Data Available

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MP Biomedicals

05205739

MP Biomedicals Rare Chemical collection

Sigma Aldrich

148121

Packaging
5 g in glass bottle

ChEBI

CHEBI:142285

A dinitrotoluene in which the methyl group is meta to one of the nitro groups and para to the other. A uellow crystalline compound that is virtually insoluble in water but dissolves in most organic solvents.

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