5-[3-(benzyloxy)phenyl]-1H-1,2,3,4-tetrazole

• ChemBase ID: 302520
• Molecular Formular: C14H12N4O
• Molecular Mass: 252.27128
• Monoisotopic Mass: 252.10111102
• SMILES: c1ccc(cc1)COc1cccc(c1)c1[nH]nnn1
• Canonical SMILES: c1ccc(cc1)COc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C14H12N4O/c1-2-5-11(6-3-1)10-19-13-8-4-7-12(9-13)14-15-17-18-16-14/h1-9H,10H2,(H,15,16,17,18)
• InChIKey: VWWINOIXMBLCEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(benzyloxy)phenyl]-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-[3-(benzyloxy)phenyl]-1H-1,2,3,4-tetrazole
• Synonyms: 5-(3-Benzyloxyphenyl)-1H-tetrazole; 5-(3-苯甲氧基苯基)-1H-四唑

Database IDs

• CAS Number: 710980-14-6
• EC Number: 000-000-0
• MDL Number: MFCD02093976

CALCULATED PROPERTIES

• Acid pKa: 4.2645693
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7130464
• LogD (pH = 7.4): 1.22136
• Log P: 2.8206077
• Molar Refractivity: 84.496 cm^3
• Polarizability: 27.771212 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208-210°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: 99%