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

• ChemBase ID: 302519
• Molecular Formular: C13H10N4O
• Molecular Mass: 238.2447
• Monoisotopic Mass: 238.08546096
• SMILES: c1ccc(cc1)Oc1cccc(c1)c1[nH]nnn1
• Canonical SMILES: c1ccc(cc1)Oc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C13H10N4O/c1-2-6-11(7-3-1)18-12-8-4-5-10(9-12)13-14-16-17-15-13/h1-9H,(H,14,15,16,17)
• InChIKey: TYNITQBHBADQAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-phenoxyphenyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(3-phenoxyphenyl)-1H-1,2,3,4-tetrazole
• Synonyms: 5-(3-Phenoxyphenyl)-1H-tetrazole; 5-(3-苯氧基苯基)-1H-四唑

Database IDs

• CAS Number: 374538-02-0
• EC Number: 000-000-0
• MDL Number: MFCD02093975

CALCULATED PROPERTIES

• Acid pKa: 4.262941
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6454753
• LogD (pH = 7.4): 1.1547992
• Log P: 2.7540932
• Molar Refractivity: 79.661 cm^3
• Polarizability: 25.990032 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-154°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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%