1-[4-(bromomethyl)phenyl]-1H-1,2,4-triazole

• ChemBase ID: 80689
• Molecular Formular: C9H8BrN3
• Molecular Mass: 238.08392
• Monoisotopic Mass: 236.99015927
• SMILES: n1(c2ccc(cc2)CBr)ncnc1
• Canonical SMILES: BrCc1ccc(cc1)n1ncnc1
• InChI: InChI=1S/C9H8BrN3/c10-5-8-1-3-9(4-2-8)13-7-11-6-12-13/h1-4,6-7H,5H2
• InChIKey: NOUAEJFAVOHNSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(bromomethyl)phenyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-[4-(bromomethyl)phenyl]-1,2,4-triazole
• Synonyms: 1-[4-(Bromomethyl)phenyl]-1H-1,2,4-triazole

Database IDs

• CAS Number: 58419-69-5
• MDL Number: MFCD02681943
• PubChem SID: 162067809
• PubChem CID: 2776489

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1451843
• LogD (pH = 7.4): 2.1452808
• Log P: 2.145282
• Molar Refractivity: 56.4442 cm^3
• Polarizability: 21.02837 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280°C

Safety Information

• Storage Warning: Corrosive/Light Sensitive/Store under Argon