[1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl]methanamine

• ChemBase ID: 41555
• Molecular Formular: C9H9ClN4
• Molecular Mass: 208.64756
• Monoisotopic Mass: 208.05157399
• SMILES: n1n(cc(n1)CN)c1ccc(cc1)Cl
• Canonical SMILES: NCc1nnn(c1)c1ccc(cc1)Cl
• InChI: InChI=1S/C9H9ClN4/c10-7-1-3-9(4-2-7)14-6-8(5-11)12-13-14/h1-4,6H,5,11H2
• InChIKey: BYTINHZLLQJDHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl]methanamine
• IUPAC Traditional name: [1-(4-chlorophenyl)-1,2,3-triazol-4-yl]methanamine
• Synonyms: [1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl]methanamine; [1-(4-Chlorophenyl)-1H-1,2,3-triazol-4-yl]-methanamine

Database IDs

• CAS Number: 886361-79-1
• MDL Number: MFCD08056633
• PubChem SID: 162046318
• PubChem CID: 18526005

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0545387
• LogD (pH = 7.4): 0.6169537
• Log P: 1.4894735
• Molar Refractivity: 55.5327 cm^3
• Polarizability: 21.745436 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101 °C; 99-101°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%