1-(3-chloropropyl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 308904
• Molecular Formular: C4H7ClN4
• Molecular Mass: 146.57818
• Monoisotopic Mass: 146.03592392
• SMILES: n1nn(cn1)CCCCl
• Canonical SMILES: ClCCCn1cnnn1
• InChI: InChI=1S/C4H7ClN4/c5-2-1-3-9-4-6-7-8-9/h4H,1-3H2
• InChIKey: UTAFTVJOCVCZSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 136609-56-8
• MDL Number: MFCD02048969

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.07716116
• LogD (pH = 7.4): 0.07716129
• Log P: 0.07716129
• Molar Refractivity: 47.7433 cm^3
• Polarizability: 12.796989 Å^3
• Polar Surface Area: 43.6 Å^2