5-chloro-1-methyl-1H-1,2,3,4-tetrazole

• ChemBase ID: 261787
• Molecular Formular: C2H3ClN4
• Molecular Mass: 118.52502
• Monoisotopic Mass: 118.0046238
• SMILES: c1(n(nnn1)C)Cl
• Canonical SMILES: Cn1nnnc1Cl
• InChI: InChI=1S/C2H3ClN4/c1-7-2(3)4-5-6-7/h1H3
• InChIKey: DZHZPUBHGIUESP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-methyl-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-chloro-1-methyl-1,2,3,4-tetrazole
• Synonyms: 5-chloro-1-methyl-1H-1,2,3,4-tetrazole

Database IDs

• MDL Number: MFCD14705572
• PubChem SID: 164317697
• PubChem CID: 20509830

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.26672602
• LogD (pH = 7.4): 0.26672605
• Log P: 0.26672605
• Molar Refractivity: 38.5605 cm^3
• Polarizability: 9.35513 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.01

Product Information

• Purity: 95%