2H-1,2,3,4-tetrazole

• ChemBase ID: 103550
• Molecular Formular: CH2N4
• Molecular Mass: 70.05338
• Monoisotopic Mass: 70.02794608
• SMILES: [nH]1cnnn1
• Canonical SMILES: c1nnn[nH]1
• InChI: InChI=1S/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5)
• InChIKey: KJUGUADJHNHALS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1,2,3,4-tetrazole; 1H-1,2,3,4-tetrazole
• IUPAC Traditional name: tetrazole; tetrazol
• Synonyms: Tetrazole solution; 2H-tetrazole; 1H-TETRAZOLE; Tetrazole; 四唑 溶液

Database IDs

• CAS Number: 27988-97-2; 288-94-8
• EC Number: 206-023-4
• MDL Number: MFCD00005247
• Beilstein Number: 105799
• PubChem SID: 24889069; 162102881; 24879369
• PubChem CID: 67519
• CHEBI ID: 33193
• Chemspider ID: 60842
• Wikipedia Title: Tetrazole

CALCULATED PROPERTIES

• Acid pKa: 4.812471
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4986141
• LogD (pH = 7.4): -2.4120815
• Log P: -0.7709644
• Molar Refractivity: 18.3186 cm^3
• Polarizability: 5.5299807 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White Crystalline Solid
• Melting Point: 157-158 °C; 157-158°C; 157-158°C
• Boiling Point: 220±23 °C; 84 °C
• Flash Point: 220°C; 41 °F; 5 °C
• Density: 0.798 g/mL at 20 °C; 1.477 g/mL
• Refractive Index: n20/D 1.348
• pKa: 4.90

Safety Information

• Storage Condition: -20°C Freezer; Room Temperature (15-30°C)
• Storage Warning: Stable at RT
• European Hazard Symbols: Flammable (F); Oxidising (O); Harmful (Xn)
• UN Number: 0504; 1993
• German water hazard class: 3
• Hazard Class: 1.1D; 3
• Packing Group: 2; Truck Only (Class 1.1D)
• Risk Statements: 11-20/21/22-36; R:9-18
• Safety Statements: 16-26-36/37; S:13-16-27
• EU Classification: D
• EU Hazard Identification Number: 1
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H319-H332
• GHS Precautionary statements: P210-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2

Product Information

• Purity: ≥99%; 98%
• Concentration: ~0.45 M in acetonitrile; 3 wt. % in acetonitrile
• Grade: for DNA synthesis; for synthesis; purum; reagent grade
• Impurities: ≤0.003% water; ≤1% water; ≤20 ppm water
• Quality Level: PREMIUM
• Quality: filtered through a 1 μm filter
• Empirical Formula (Hill Notation): CH2N4

DETAILS

MP Biomedicals - 02152121

Purity: 98% Generally not recommended for automated DNA synthesizers. See Tetrazole 99+% for automated synthesis grade. NOT FOR EXPORT

MP Biomedicals - 02152120

Purity: 99+% Suitable for preparation of the coupling reagent for automated synthesis of polynucleotides. NOT FOR EXPORT

Sigma Aldrich - 88185

Caution
Saturated solution at room temperature; storage below room temperature causes precipitation.
Other Notes
Catalyst used in the phosphite triester method of oligonucleotide synthesis for the coupling of (dialkylamino)phosphines1
Packaging
100, 500 mL in Sure/Seal™

Sigma Aldrich - 17234

Caution
at room temperature saturated solution; storage below room temperature let to precipitation

Sigma Aldrich - 554049

Packaging
1, 2 L in Sure/Seal™

Toronto Research Chemicals - T307500

Recommended for use in oligonucleotide synthesis.