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

• ChemBase ID: 238961
• Molecular Formular: C8H8N4O
• Molecular Mass: 176.17532
• Monoisotopic Mass: 176.0698109
• SMILES: n1n[nH]c(n1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C8H8N4O/c1-13-7-4-2-3-6(5-7)8-9-11-12-10-8/h2-5H,1H3,(H,9,10,11,12)
• InChIKey: KVMUPWSDGZTZGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 73096-36-3
• EC Number: 000-000-0
• MDL Number: MFCD03093094
• Beilstein Number: 1212228
• PubChem SID: 164294871
• PubChem CID: 3498447

CALCULATED PROPERTIES

• Acid pKa: 4.264822
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.011262762
• LogD (pH = 7.4): -0.503106
• Log P: 1.0961347
• Molar Refractivity: 59.8834 cm^3
• Polarizability: 18.187801 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-158°C; 181 - 183°C
• Hydrophobicity(logP): 0.914

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%; 98+%