5-Methyl-1H-tertazole

Iupac Name：5-methyl-2H-tetrazole

Molecular Weight：84.08

Modify Date.: 2022-10-27 19:45

Introduction: 5-Methyl Tetrazole is used in the preparation of novel antifungal agents based derived from N-iodopropargylazoles and N-triiodoallylazoles. 5-Methyl Tetrazole also in the preparation of novel quinoline derivatives against mycobacterium tuberculosis. 5-Methyl-1H-tertazole Preparation Products And Raw materials Preparation Products View more+

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1. Names and Identifiers

1.1 Name: 5-Methyl-1H-tertazole
1.2 Synonyms: 1H-Tetrazole, 5-methyl- 1H-Tetrazole,5-methyl 5-Methyl Tetrazole 5-methyl-1,2,3,4-tetrazole 5-Methyl-1H-tertazol 5-Methyl-1H-tetraazole 5-Methyl-1H-tetrazole 5-Methyl-2H-tetrazole 5-Methyl-IH-tetrazole 5-methyl-tetrazol 5-methyltetrazolate 5-Methyltetrazole methyl-1H-tetrazole MFCD00129971

1.3 CAS No.: 4076-36-2

1.4 CID: 138107

1.5 EINECS(EC#): 609-862-8

1.6 Molecular Formula: C2H4N4 (isomer)

1.7 Inchi: InChI=1S/C2H4N4/c1-2-3-5-6-4-2/h1H3,(H,3,4,5,6)

1.8 InChkey: XZGLNCKSNVGDNX-UHFFFAOYSA-N

1.9 Canonical Smiles: CC1=NNN=N1

1.10 Isomers Smiles: CC1=NNN=N1

2. Properties

2.1 Density: 1.319

2.1 Melting point: 142-146 °C(lit.)

2.1 Boiling point: 233.3oC at 760 mmHg

2.1 Refractive index: 1.533

2.1 Flash Point: 116.7oC

2.1 Precise Quality: 84.04360

2.1 PSA: 54.46000

2.1 logP: -0.49190

2.1 Appearance: white to yellowish crystals

2.2 Storage: Ambient temperatures.

2.3 pKa: pK1:3.32 (25°C)

2.4 Water Solubility: Soluble in water.

2.5 StorageTemp: Keep Cold

3. Use and Manufacturing

3.1 Usage: 5-Methyl Tetrazole is used in the preparation of novel antifungal agents based derived from N-iodopropargylazoles and N-triiodoallylazoles. 5-Methyl Tetrazole also in the preparation of novel quinoline derivatives against mycobacterium tuberculosis. 5-Methyl-1H-tertazole Preparation Products And Raw materials Preparation Products

4. Safety and Handling

4.1 Hazard Codes: Xi,F

4.1 Risk Statements: 36/37/38

4.1 Safety Statements: 26-36-24/25-22

4.1 Packing Group: II

4.1 Hazard Class: IRRITANT

4.1 RIDADR: 1325

4.1 WGK Germany: 3

4.1 Safety: Safety Information of 5-Methyl-1H-Tetrazole (CAS NO.4076-36-2):
Hazard Codes:Xi ,F
Risk Statements:36/37/38
36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements:26-36-24/25-22
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:Wear suitable protective clothing
24/25:Avoid contact with skin and eyes
22:Do not breathe dust
RIDADR:1325
WGK Germany:3
Hazard Note:Flammable/Irritant/Keep Cold

4.2 Specification: Safety Statements:26-36-24/25-22
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:Wear suitable protective clothing
24/25:Avoid contact with skin and eyes
22:Do not breathe dust

5. 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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6. NMR Spectrum

13C NMR : in DMSO-d6

1H NMR : 400 MHz in DMSO-d6

IR : KBr disc

IR : nujol mull

Mass

Mass spectrum (electron ionization)

7. Other Information

7.0 Usage: 5-Methyl-1H-tetrazole is used in the preparation of novel antifungal agents based derived from N-iodopropargylazoles and N-triiodoallylazoles. 5-Methyl Tetrazole also in the preparation of novel quinoline derivatives against mycobacterium tuberculosis.

7.1 Uses: 5-Methyl Tetrazole is used in the preparation of novel antifungal agents based derived from N-iodopropargylazoles and N-triiodoallylazoles. 5-Methyl Tetrazole also in the preparation of novel quinoline derivatives against mycobacterium tuberculosis.

8. Computational chemical data

Molecular Weight: 84.08g/mol
Molecular Formula: C₂H₄N₄
Compound Is Canonicalized: True
XLogP3-AA: -0.1
Exact Mass: 84.043596145
Monoisotopic Mass: 84.043596145
Complexity: 44.8
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 54.5
Heavy Atom Count: 6
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: AAADcYBDgAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHAAYAAAAAACBAwADEAQCAAAiAAIgIAAAAAIAAAAUIAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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5-Methyl-1H-tertazole CAS 4076-36-2

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5-Methyl tetrazole