5-(2-chloroethyl)-1-phenyl-1H-1,2,3,4-tetrazole

• ChemBase ID: 259986
• Molecular Formular: C9H9ClN4
• Molecular Mass: 208.64756
• Monoisotopic Mass: 208.05157399
• SMILES: n1(nnnc1CCCl)c1ccccc1
• Canonical SMILES: ClCCc1nnnn1c1ccccc1
• InChI: InChI=1S/C9H9ClN4/c10-7-6-9-11-12-13-14(9)8-4-2-1-3-5-8/h1-5H,6-7H2
• InChIKey: LQGMOBKRYYBVQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197089
• PubChem SID: 164315896
• PubChem CID: 45791475

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9080913
• LogD (pH = 7.4): 1.9080914
• Log P: 1.9080914
• Molar Refractivity: 56.8862 cm^3
• Polarizability: 21.09098 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Hydrophobicity(logP): 1.293

Product Information

• Purity: 95%