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

• ChemBase ID: 116437
• Molecular Formular: C8H6Cl2N4
• Molecular Mass: 229.06604
• Monoisotopic Mass: 227.99695157
• SMILES: n1(c(nnn1)CCl)c1ccc(cc1)Cl
• Canonical SMILES: ClCc1nnnn1c1ccc(cc1)Cl
• InChI: InChI=1S/C8H6Cl2N4/c9-5-8-11-12-13-14(8)7-3-1-6(10)2-4-7/h1-4H,5H2
• InChIKey: GOJJROXYRARSPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08061133
• PubChem SID: 162101671
• PubChem CID: 8027114

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2751234
• LogD (pH = 7.4): 2.2751234
• Log P: 2.2751234
• Molar Refractivity: 56.9916 cm^3
• Polarizability: 21.248114 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.665

Product Information

• Purity: 95+%