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

• ChemBase ID: 267368
• Molecular Formular: C3H5ClN4
• Molecular Mass: 132.5516
• Monoisotopic Mass: 132.02027386
• SMILES: n1nn(c(n1)CCl)C
• Canonical SMILES: ClCc1nnnn1C
• InChI: InChI=1S/C3H5ClN4/c1-8-3(2-4)5-6-7-8/h2H2,1H3
• InChIKey: QVMQSOGTBSMUQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11107527
• PubChem SID: 164323278
• PubChem CID: 12205086

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.013120209
• LogD (pH = 7.4): 0.013120245
• Log P: 0.013120246
• Molar Refractivity: 42.7285 cm^3
• Polarizability: 10.994509 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.055

Product Information

• Purity: 95%