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

• ChemBase ID: 58274
• Molecular Formular: C2H4N4
• Molecular Mass: 84.07996
• Monoisotopic Mass: 84.04359615
• SMILES: n1nc(n[nH]1)C
• Canonical SMILES: Cc1n[nH]nn1
• InChI: InChI=1S/C2H4N4/c1-2-3-5-6-4-2/h1H3,(H,3,4,5,6)
• InChIKey: XZGLNCKSNVGDNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2H-1,2,3,4-tetrazole; 5-methyl-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-methyl-2H-1,2,3,4-tetrazole; 5-methyl-1H-1,2,3,4-tetrazole
• Synonyms: 5-Methyl-2H-tetrazole; 5-methyl-1H-1,2,3,4-tetrazole; 5-Methyl-1H-tetrazole; 5-Methyl-1H-tetrazole; 5-甲基-1H-四唑

Database IDs

• CAS Number: 4076-36-2
• EC Number: 218-746-2
• MDL Number: MFCD00129971; MFCD00185824
• PubChem SID: 24878068; 162063037
• PubChem CID: 138107

CALCULATED PROPERTIES

• Acid pKa: 5.1914506
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1089622
• LogD (pH = 7.4): -2.164356
• Log P: -0.6478996
• Molar Refractivity: 22.7593 cm^3
• Polarizability: 7.254102 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-146 °C(lit.); 142-146°C
• Hydrophobicity(logP): -0.834

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C2H4N4

DETAILS

Sigma Aldrich - 535052

Packaging
25 g in glass bottle