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

• ChemBase ID: 116438
• Molecular Formular: C8H5ClF2N4
• Molecular Mass: 230.6019064
• Monoisotopic Mass: 230.0170803
• SMILES: n1(c(nnn1)CCl)c1cc(c(cc1)F)F
• Canonical SMILES: ClCc1nnnn1c1ccc(c(c1)F)F
• InChI: InChI=1S/C8H5ClF2N4/c9-4-8-12-13-14-15(8)5-1-2-6(10)7(11)3-5/h1-3H,4H2
• InChIKey: DXQIOGZINBZREL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09743258
• PubChem SID: 162101530
• PubChem CID: 42281790

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9564825
• LogD (pH = 7.4): 1.9564825
• Log P: 1.9564825
• Molar Refractivity: 52.6196 cm^3
• Polarizability: 18.909624 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.414

Product Information

• Purity: 95+%