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

• ChemBase ID: 229953
• Molecular Formular: C8H8N4
• Molecular Mass: 160.17592
• Monoisotopic Mass: 160.07489628
• SMILES: c1(nn[nH]n1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1n[nH]nn1
• InChI: InChI=1S/C8H8N4/c1-6-4-2-3-5-7(6)8-9-11-12-10-8/h2-5H,1H3,(H,9,10,11,12)
• InChIKey: MTBUOESFHRORQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 51449-86-6
• EC Number: 000-000-0
• MDL Number: MFCD03093095; MFCD02091280
• Beilstein Number: 136151
• PubChem SID: 164285863
• PubChem CID: 583067

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 2.4480853
• LogD (pH = 7.4): 2.2021005
• Log P: 2.452423
• Molar Refractivity: 58.4614 cm^3
• Polarizability: 17.419714 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 4.3014164
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 151-154°C; 153 - 155°C
• Hydrophobicity(logP): 1.844

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 99%