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

• ChemBase ID: 302484
• Molecular Formular: C8H8N4O
• Molecular Mass: 176.17532
• Monoisotopic Mass: 176.0698109
• SMILES: COc1ccc(cc1)c1[nH]nnn1
• Canonical SMILES: COc1ccc(cc1)c1nnn[nH]1
• InChI: InChI=1S/C8H8N4O/c1-13-7-4-2-6(3-5-7)8-9-11-12-10-8/h2-5H,1H3,(H,9,10,11,12)
• InChIKey: KZGGHPBTKGLWQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)-1H-1,2,3,4-tetrazole; 5-(4-methoxyphenyl)-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(4-methoxyphenyl)-1H-1,2,3,4-tetrazole; 5-(4-methoxyphenyl)-2H-1,2,3,4-tetrazole
• Synonyms: 5-(4-Methoxyphenyl)-1H-tetrazole; 5-(4-METHOXY-PHENYL)-2H-TETRAZOLE; 5-(4-甲氧基苯基)-1H-四唑

Database IDs

• CAS Number: 6926-51-8
• MDL Number: MFCD00991875
• Beilstein Number: 152619

CALCULATED PROPERTIES

• Acid pKa: 7.5237756
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7525554
• LogD (pH = 7.4): 1.5220833
• Log P: 1.7565321
• Molar Refractivity: 59.8834 cm^3
• Polarizability: 18.180176 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235-238°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: 98%