5-(4-methylphenyl)-2H-1,2,3,4-tetrazole

• ChemBase ID: 40135
• Molecular Formular: C8H8N4
• Molecular Mass: 160.17592
• Monoisotopic Mass: 160.07489628
• SMILES: c1(nn[nH]n1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C8H8N4/c1-6-2-4-7(5-3-6)8-9-11-12-10-8/h2-5H,1H3,(H,9,10,11,12)
• InChIKey: BCCJIAZPYBJASR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylphenyl)-2H-1,2,3,4-tetrazole; 5-(4-methylphenyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(4-methylphenyl)-2H-1,2,3,4-tetrazole; 5-(4-methylphenyl)-1H-1,2,3,4-tetrazole
• Synonyms: 5-P-Methylphenyl-1H-tetrazole; 5-(p-Tolyl)-1H-tetrazole; 5-(4-Methylphenyl)-2H-1,2,3,4-tetraazole; 5-(4-Methylphenyl)-2H-tetrazole; 5-(4-Methylphenyl)-1H-tetrazole; 5-(4-甲基苯基)-1H-四唑

Database IDs

• CAS Number: 24994-04-5
• MDL Number: MFCD01318164; MFCD00277902
• Beilstein Number: 131226
• PubChem SID: 24877991; 162044898
• PubChem CID: 285164

CALCULATED PROPERTIES

• Acid pKa: 7.504623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.448268
• LogD (pH = 7.4): 2.210055
• Log P: 2.452423
• Molar Refractivity: 58.4614 cm^3
• Polarizability: 17.418585 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250-252°C; 250-253 °C(lit.); 260 °C; 260°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• 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%; 98%
• Empirical Formula (Hill Notation): C8H8N4

DETAILS

Sigma Aldrich - 533742

Packaging
25 g in glass bottle