4-(1H-1,3-benzodiazol-2-yl)aniline

• ChemBase ID: 12745
• Molecular Formular: C13H11N3
• Molecular Mass: 209.24654
• Monoisotopic Mass: 209.09529737
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C13H11N3/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,14H2,(H,15,16)
• InChIKey: VQFBXSRZSUJGOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,3-benzodiazol-2-yl)aniline
• IUPAC Traditional name: 4-(1H-1,3-benzodiazol-2-yl)aniline
• Synonyms: 4-(1H-benzimidazol-2-yl)aniline; 4-(1H-benzo[d]imidazol-2-yl)aniline; 4-(1H-Benzoimidazol-2-yl)-phenylamine

Database IDs

• CAS Number: 2963-77-1
• MDL Number: MFCD00454395
• PubChem SID: 160976052
• PubChem CID: 345677

CALCULATED PROPERTIES

• Acid pKa: 11.644977
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.248553
• LogD (pH = 7.4): 2.4519813
• Log P: 2.4553483
• Molar Refractivity: 74.7705 cm^3
• Polarizability: 26.158829 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Partition Coefficient: 2.489
• Hydrophobicity(logP): 2.616

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%