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

• ChemBase ID: 68835
• Molecular Formular: C2H3ClN4
• Molecular Mass: 118.52502
• Monoisotopic Mass: 118.0046238
• SMILES: [nH]1nnnc1CCl
• Canonical SMILES: ClCc1nnn[nH]1
• InChI: InChI=1S/C2H3ClN4/c3-1-2-4-6-7-5-2/h1H2,(H,4,5,6,7)
• InChIKey: AGWSISOYPHROLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-1H-1,2,3,4-tetrazole; 5-(chloromethyl)-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(chloromethyl)-1H-1,2,3,4-tetrazole; 5-(chloromethyl)-2H-1,2,3,4-tetrazole
• Synonyms: 5-Chloromethyl-1H-tetrazole; 5-(chloromethyl)-1H-1,2,3,4-tetrazole; 5-CHLOROMETHYL-2H-TETRAZOLE

Database IDs

• CAS Number: 55408-11-2
• MDL Number: MFCD00512845
• PubChem SID: 162034565
• PubChem CID: 12205080

CALCULATED PROPERTIES

• Acid pKa: 6.3039827
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.62502146
• LogD (pH = 7.4): -0.31246626
• Log P: 0.68645716
• Molar Refractivity: 27.3867 cm^3
• Polarizability: 9.263637 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.099

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%