1-[(4-chlorophenyl)methyl]-1H-1,2,3,4-tetrazol-5-amine

• ChemBase ID: 39580
• Molecular Formular: C8H8ClN5
• Molecular Mass: 209.63562
• Monoisotopic Mass: 209.04682296
• SMILES: n1(c(nnn1)N)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cn1nnnc1N
• InChI: InChI=1S/C8H8ClN5/c9-7-3-1-6(2-4-7)5-14-8(10)11-12-13-14/h1-4H,5H2,(H2,10,11,13)
• InChIKey: CEETZLWFCRIUJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-1H-1,2,3,4-tetrazol-5-amine
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]-1,2,3,4-tetrazol-5-amine
• Synonyms: 1-(4-Chlorobenzyl)-1H-1,2,3,4-tetraazol-5-ylamine

Database IDs

• CAS Number: 31694-94-7
• MDL Number: MFCD01175876
• PubChem SID: 161002887
• PubChem CID: 737240

CALCULATED PROPERTIES

• Acid pKa: 17.365242
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5365529
• LogD (pH = 7.4): 1.5365535
• Log P: 1.5365535
• Molar Refractivity: 67.1257 cm^3
• Polarizability: 19.810156 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203 °C; 201-203°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%