5-(2-chloro-6-fluorophenyl)-2H-1,2,3,4-tetrazole

• ChemBase ID: 100313
• Molecular Formular: C7H4ClFN4
• Molecular Mass: 198.5848632
• Monoisotopic Mass: 198.01085205
• SMILES: [nH]1nc(c2c(cccc2Cl)F)nn1
• Canonical SMILES: Fc1cccc(c1c1nn[nH]n1)Cl
• InChI: InChI=1S/C7H4ClFN4/c8-4-2-1-3-5(9)6(4)7-10-12-13-11-7/h1-3H,(H,10,11,12,13)
• InChIKey: UBJCVTCTBVLUIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloro-6-fluorophenyl)-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(2-chloro-6-fluorophenyl)-2H-1,2,3,4-tetrazole
• Synonyms: 5-(2-Chloro-6-fluorophenyl)-2H-tetrazole

Database IDs

• CAS Number: 503293-47-8
• MDL Number: MFCD03983053
• PubChem SID: 162086614
• PubChem CID: 2367317

CALCULATED PROPERTIES

• Acid pKa: 6.9832115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.650131
• LogD (pH = 7.4): 2.1369298
• Log P: 2.663775
• Molar Refractivity: 58.4414 cm^3
• Polarizability: 17.345783 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant