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

• ChemBase ID: 97034
• Molecular Formular: C7H5FN4
• Molecular Mass: 164.1398032
• Monoisotopic Mass: 164.0498244
• SMILES: n1c(c2cc(ccc2)F)[nH]nn1
• Canonical SMILES: Fc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C7H5FN4/c8-6-3-1-2-5(4-6)7-9-11-12-10-7/h1-4H,(H,9,10,11,12)
• InChIKey: SEYSTLGMSOLFBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 50907-20-5
• MDL Number: MFCD01075702
• Beilstein Number: 1104440
• PubChem SID: 162083661
• PubChem CID: 333943

CALCULATED PROPERTIES

• Acid pKa: 7.412161
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0944521
• LogD (pH = 7.4): 1.8163105
• Log P: 2.099587
• Molar Refractivity: 53.6366 cm^3
• Polarizability: 15.367684 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-144°C; 142-144°C; 172 - 175°C
• Hydrophobicity(logP): 1.788

Safety Information

• Storage Warning: Irritant
• 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%; 97%; 98%