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

• ChemBase ID: 9696
• Molecular Formular: C7H5FN4
• Molecular Mass: 164.1398032
• Monoisotopic Mass: 164.0498244
• SMILES: n1nc([nH]n1)c1ccccc1F
• Canonical SMILES: Fc1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C7H5FN4/c8-6-4-2-1-3-5(6)7-9-11-12-10-7/h1-4H,(H,9,10,11,12)
• InChIKey: ZRFGTMYIGSTCSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-fluorophenyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(2-fluorophenyl)-1H-1,2,3,4-tetrazole
• Synonyms: 5-(2-Fluorophenyl)tetrazole; 5-(2-Fluorophenyl)-1H-tetrazole; 5-(2-fluorophenyl)-1H-1,2,3,4-tetrazole; 5-(2-Fluorophenyl)-2H-tetrazole; 5-(2-Fluorophenyl)-1H-tetrazole; 5-(2-氟苯基)-1H-四唑

Database IDs

• CAS Number: 50907-19-2; 50907-31-8
• EC Number: 000-000-0
• MDL Number: MFCD00665794; MFCD00798373
• Beilstein Number: 1105868
• PubChem SID: 160973003
• PubChem CID: 596275

CALCULATED PROPERTIES

• Acid pKa: 4.0119123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13811727
• LogD (pH = 7.4): -0.20820524
• Log P: 1.3965079
• Molar Refractivity: 53.6366 cm^3
• Polarizability: 15.3775015 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-159°C; 157-159°C; 163 - 165°C
• Hydrophobicity(logP): 1.138

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false; 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%