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

• ChemBase ID: 249533
• Molecular Formular: C6H11ClN4
• Molecular Mass: 174.63134
• Monoisotopic Mass: 174.06722405
• SMILES: n1nn(c(n1)CCl)CCCC
• Canonical SMILES: CCCCn1nnnc1CCl
• InChI: InChI=1S/C6H11ClN4/c1-2-3-4-11-6(5-7)8-9-10-11/h2-5H2,1H3
• InChIKey: XQRBJRVTTBHFAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 37468-43-2
• MDL Number: MFCD06655884
• PubChem SID: 164305443
• PubChem CID: 4962461

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3370192
• LogD (pH = 7.4): 1.3370192
• Log P: 1.3370192
• Molar Refractivity: 56.6021 cm^3
• Polarizability: 16.426493 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.642

Product Information

• Purity: 95%