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

• ChemBase ID: 261444
• Molecular Formular: C9H6ClF3N4
• Molecular Mass: 262.6189496
• Monoisotopic Mass: 262.02330855
• SMILES: n1(c(nnn1)CCl)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: ClCc1nnnn1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C9H6ClF3N4/c10-5-8-14-15-16-17(8)7-3-1-6(2-4-7)9(11,12)13/h1-4H,5H2
• InChIKey: BGMCBLPBPUTNCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-1-[4-(trifluoromethyl)phenyl]-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(chloromethyl)-1-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrazole
• Synonyms: 5-(chloromethyl)-1-[4-(trifluoromethyl)phenyl]-1H-1,2,3,4-tetrazole

Database IDs

• MDL Number: MFCD11134247
• PubChem SID: 164317354
• PubChem CID: 43134746

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.548927
• LogD (pH = 7.4): 2.548927
• Log P: 2.548927
• Molar Refractivity: 58.1605 cm^3
• Polarizability: 20.654263 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 2.377

Product Information

• Purity: 95%