5-(chloromethyl)-1-(2,6-dimethylphenyl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 262094
• Molecular Formular: C10H11ClN4
• Molecular Mass: 222.67414
• Monoisotopic Mass: 222.06722405
• SMILES: n1(c(nnn1)CCl)c1c(cccc1C)C
• Canonical SMILES: ClCc1nnnn1c1c(C)cccc1C
• InChI: InChI=1S/C10H11ClN4/c1-7-4-3-5-8(2)10(7)15-9(6-11)12-13-14-15/h3-5H,6H2,1-2H3
• InChIKey: JQSXZNDTNJEIBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-1-(2,6-dimethylphenyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(chloromethyl)-1-(2,6-dimethylphenyl)-1,2,3,4-tetrazole
• Synonyms: 5-(chloromethyl)-1-(2,6-dimethylphenyl)-1H-1,2,3,4-tetrazole

Database IDs

• MDL Number: MFCD11134282
• PubChem SID: 164318004
• PubChem CID: 43134788

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6979215
• LogD (pH = 7.4): 2.6979215
• Log P: 2.6979215
• Molar Refractivity: 62.2692 cm^3
• Polarizability: 22.853437 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.742

Product Information

• Purity: 95%