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

• ChemBase ID: 68303
• Molecular Formular: C3H5ClN4
• Molecular Mass: 132.5516
• Monoisotopic Mass: 132.02027386
• SMILES: [nH]1nnnc1CCCl
• Canonical SMILES: ClCCc1nnn[nH]1
• InChI: InChI=1S/C3H5ClN4/c4-2-1-3-5-7-8-6-3/h1-2H2,(H,5,6,7,8)
• InChIKey: YZQCWPFTAAUGPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloroethyl)-1H-1,2,3,4-tetrazole; 5-(2-chloroethyl)-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(2-chloroethyl)-1H-1,2,3,4-tetrazole; 5-(2-chloroethyl)-2H-1,2,3,4-tetrazole
• Synonyms: 5-(2-Chloroethyl)-1H-tetrazole; 5-Chloroethyl-1H-tetrazole; 5-(2-CHLORO-ETHYL)-2H-TETRAZOLE

Database IDs

• CAS Number: 18755-46-9
• MDL Number: MFCD00123349
• PubChem SID: 162034035
• PubChem CID: 1381993

CALCULATED PROPERTIES

• Acid pKa: 7.3549485
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8713849
• LogD (pH = 7.4): 0.5664381
• Log P: 0.87723756
• Molar Refractivity: 32.0861 cm^3
• Polarizability: 10.98503 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%