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

• ChemBase ID: 118745
• Molecular Formular: C8H6ClFN4
• Molecular Mass: 212.6114432
• Monoisotopic Mass: 212.02650211
• SMILES: n1(c(nnn1)CCl)c1ccc(cc1)F
• Canonical SMILES: ClCc1nnnn1c1ccc(cc1)F
• InChI: InChI=1S/C8H6ClFN4/c9-5-8-11-12-13-14(8)7-3-1-6(10)2-4-7/h1-4H,5H2
• InChIKey: FIGNQIBUPZMKSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-1-(4-fluorophenyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(chloromethyl)-1-(4-fluorophenyl)-1,2,3,4-tetrazole
• Synonyms: 5-(Chloromethyl)-1-(4-fluorophenyl)-1H-tetrazole

Database IDs

• MDL Number: MFCD08548459
• PubChem SID: 162098731
• PubChem CID: 16460650

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8137807
• LogD (pH = 7.4): 1.8137807
• Log P: 1.8137807
• Molar Refractivity: 52.4032 cm^3
• Polarizability: 19.087345 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.685

Product Information

• Purity: 95+%