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

• ChemBase ID: 116434
• Molecular Formular: C9H9ClN4
• Molecular Mass: 208.64756
• Monoisotopic Mass: 208.05157399
• SMILES: n1(c(nnn1)CCl)c1ccc(cc1)C
• Canonical SMILES: ClCc1nnnn1c1ccc(cc1)C
• InChI: InChI=1S/C9H9ClN4/c1-7-2-4-8(5-3-7)14-9(6-10)11-12-13-14/h2-5H,6H2,1H3
• InChIKey: YFGUHVZSDWRLSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02049380
• PubChem SID: 162101934
• PubChem CID: 3165841

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1845
• LogD (pH = 7.4): 2.1845
• Log P: 2.1845
• Molar Refractivity: 57.228 cm^3
• Polarizability: 21.092066 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.371

Product Information

• Purity: 95+%