3D Mol Similar

2-METHYL-5-NITROBENZONITRILE

: Iupac Name：2-methyl-5-nitrobenzonitrile; CAS No.: 939-83-3; Molecular Weight：162.148; Modify Date.: 2022-11-29 05:57; Introduction:
2-METHYL-5-NITROBENZONITRILE, with the chemical formula C8H6N2O2 and CAS registry number 939-83-3, is a compound known for its applications in various chemical processes. This yellow crystalline solid, also referred to as 2-Methyl-5-nitrobenzonitrile, is characterized by its methyl and nitro functional groups. It is commonly used as a building block in the synthesis of pharmaceuticals and agrochemicals, offering a versatile platform for the introduction of methyl and nitro moieties into different molecules. Additionally, 2-METHYL-5-NITROBENZONITRILE exhibits moderate toxicity and should be handled with care. It is important to note that the information provided here is based on the latest available data for this compound.
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1. Names and Identifiers

: 1.1 Name; 2-METHYL-5-NITROBENZONITRILE; 1.2 Synonyms; 2-Cyano-4-nitrotoluene 2-Cyano-4-nitrotoluene, 3-Cyano-4-methylnitrobenzene 2-methyl-5-nitro-benzenecarbonitrile 2-METHYL-5-NITROBENZONITRILE 4-Nitro-2-cyanotoluene 5-NITRO-2-METHYLBENZONITRILE 5-NITRO-O-TOLUNITRILE 6-Methyl-3-nitrobenzonitrile AKOS BBS-00000038 Benzonitrile, 2-methyl-5-nitro- Methyl-5-nitrobenzonitrile NSC 507493 o-Tolunitrile, 5-nitro-; View all

1.3 CAS No.: 939-83-3

1.4 CID: 350143

1.5 Molecular Formula: C8H6N2O2 (isomer)

1.6 Inchi: InChI=1S/C8H6N2O2/c1-6-2-3-8(10(11)12)4-7(6)5-9/h2-4H,1H3

1.7 InChIkey: XOSDYLFXPMFRGF-UHFFFAOYSA-N

1.8 Canonical Smiles: CC1=C(C=C(C=C1)[N+](=O)[O-])C#N

1.9 Isomers Smiles: CC1=C(C=C(C=C1)[N+](=O)[O-])C#N

2. Properties

2.1 Density: 1.26

2.1 Melting point: 103.5-107.5℃

2.1 Boiling point: 291.5°Cat760mmHg

2.1 Refractive index: 1.568

2.1 Flash Point: 130.1°C

2.1 Precise Quality: 162.04300

2.1 PSA: 69.61000

2.1 logP: 2.29808

2.1 Solubility: ethanol: soluble(lit.)

2.2 Appearance: White to Almost white powder to crystal

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: Light yellow crystalline

2.5 Water Solubility: ethanol: soluble (lit.)

3. Safety and Handling

3.1 Hazard Codes: Xi

3.1 Risk Statements: R20/21/22

3.1 Safety Statements: S22;S36/37

3.1 Packing Group: III

3.1 Hazard Class: 6.1

3.1 Hazard Declaration: H315-H319-H335

3.1 RIDADR: 3276

3.1 Caution Statement: P261-P305 + P351 + P338

3.1 WGK Germany: 3

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

6. Synthesis Route

939-83-3Total: 4 Synthesis Route

529-19-1 77 Suppliers

939-83-3 42 Suppliers

Literatures:
Li, Chien-Le; Shieh, Shwu-Ju; Lin, Shien-Chang; Liu, Rai-Shung Organic Letters, 2003 , vol. 5, # 7 p. 1131 - 1134
Yield: ~91%

529-19-1 77 Suppliers

939-83-3 42 Suppliers

71516-35-3 8 Suppliers

Literatures:
Journal of the Chemical Society, Perkin Transactions 1, , # 16 p. 2753 - 2758
Yield: ~13%

7745-93-9 135 Suppliers

105-56-6 180 Suppliers

939-83-3 42 Suppliers

Literatures:
Zheng, Shuyan; Yu, Chunhui; Shen, Zhengwu Organic Letters, 2012 , vol. 14, # 14 p. 3644 - 3647
Yield: ~44%

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7. Precursor and Product

precursor:

529-19-1

105-56-6

7745-93-9

product :

16634-91-6

79669-49-1

288252-67-5

523977-64-2

28169-46-2

50670-64-9

156001-53-5

1975-52-6

90326-54-8

77324-87-9

156001-51-3

64688-68-2

8. Computational chemical data

Molecular Weight: 162.148g/mol
Molecular Formula: C₈H₆N₂O₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 162.042927438
Monoisotopic Mass: 162.042927438
Complexity: 225
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 69.6
Heavy Atom Count: 12
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcYBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAEAAAADAiBGAAywIAQQACRBiRCQwCiAAAgAgAoiAAAZIoIoCKAkZGAIABggAAIyA8QgIAOiAAAQAAQAAAQAACAACAAAAAAAAAAAA==

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