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

• ChemBase ID: 116435
• Molecular Formular: C9H9ClN4O
• Molecular Mass: 224.64696
• Monoisotopic Mass: 224.04648861
• SMILES: n1(c(nnn1)CCl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1nnnc1CCl
• InChI: InChI=1S/C9H9ClN4O/c1-15-8-4-2-7(3-5-8)14-9(6-10)11-12-13-14/h2-5H,6H2,1H3
• InChIKey: ZCEFMZJSIWBAOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09743257
• PubChem SID: 162101567
• PubChem CID: 42281789

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5134075
• LogD (pH = 7.4): 1.5134075
• Log P: 1.5134075
• Molar Refractivity: 58.65 cm^3
• Polarizability: 21.875116 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.029

Product Information

• Purity: 95+%