4-(1H-1,2,3-benzotriazol-1-ylmethyl)aniline

• ChemBase ID: 42443
• Molecular Formular: C13H12N4
• Molecular Mass: 224.26118
• Monoisotopic Mass: 224.1061964
• SMILES: n1n(c2c(n1)cccc2)Cc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)Cn1nnc2c1cccc2
• InChI: InChI=1S/C13H12N4/c14-11-7-5-10(6-8-11)9-17-13-4-2-1-3-12(13)15-16-17/h1-8H,9,14H2
• InChIKey: GJSIHNFDWYIROW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,2,3-benzotriazol-1-ylmethyl)aniline
• IUPAC Traditional name: 4-(1,2,3-benzotriazol-1-ylmethyl)aniline
• Synonyms: 4-(1H-1,2,3-Benzotriazol-1-ylmethyl)phenylamine

Database IDs

• CAS Number: 129075-89-4
• MDL Number: MFCD00960990
• PubChem SID: 162047206
• PubChem CID: 2764419

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2858186
• LogD (pH = 7.4): 2.320051
• Log P: 2.3205054
• Molar Refractivity: 78.5871 cm^3
• Polarizability: 26.29563 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 143 °C; 140-143°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%