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

• ChemBase ID: 11474
• Molecular Formular: C13H11N3
• Molecular Mass: 209.24654
• Monoisotopic Mass: 209.09529737
• SMILES: c1(nc2c([nH]1)cccc2)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C13H11N3/c14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13/h1-8H,14H2,(H,15,16)
• InChIKey: JHTBOVFZNCAYFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 7596-74-9
• MDL Number: MFCD00600407
• PubChem SID: 160974781
• PubChem CID: 348695

CALCULATED PROPERTIES

• Acid pKa: 11.490065
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.300629
• LogD (pH = 7.4): 2.4529798
• Log P: 2.4553483
• Molar Refractivity: 74.7705 cm^3
• Polarizability: 26.163996 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 - 262°C
• Partition Coefficient: 2.647
• Hydrophobicity(logP): 2.616

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%