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

• ChemBase ID: 302570
• Molecular Formular: C8H8N4
• Molecular Mass: 160.17592
• Monoisotopic Mass: 160.07489628
• SMILES: Cc1cccc(c1)c1[nH]nnn1
• Canonical SMILES: Cc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C8H8N4/c1-6-3-2-4-7(5-6)8-9-11-12-10-8/h2-5H,1H3,(H,9,10,11,12)
• InChIKey: GWZNHKMUSLKULV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3441-00-7
• MDL Number: MFCD03093096
• Beilstein Number: 131205

CALCULATED PROPERTIES

• Acid pKa: 4.2973104
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.68110573
• LogD (pH = 7.4): 0.16894218
• Log P: 1.7672273
• Molar Refractivity: 58.4614 cm^3
• Polarizability: 17.42402 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-146°C

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: 99%