4-(5-chloro-1H-1,3-benzodiazol-2-yl)aniline

• ChemBase ID: 12446
• Molecular Formular: C13H10ClN3
• Molecular Mass: 243.6916
• Monoisotopic Mass: 243.05632502
• SMILES: c1cc2c(cc1Cl)nc([nH]2)c1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)c1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C13H10ClN3/c14-9-3-6-11-12(7-9)17-13(16-11)8-1-4-10(15)5-2-8/h1-7H,15H2,(H,16,17)
• InChIKey: HLBPVLWGRMFCML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-1H-1,3-benzodiazol-2-yl)aniline
• IUPAC Traditional name: 4-(5-chloro-1H-1,3-benzodiazol-2-yl)aniline
• Synonyms: 4-(5-Chloro-1H-benzoimidazol-2-yl)-phenylamine

Database IDs

• CAS Number: 39861-21-7
• MDL Number: MFCD00443934
• PubChem SID: 160975753
• PubChem CID: 834903

CALCULATED PROPERTIES

• Acid pKa: 11.543297
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9228485
• LogD (pH = 7.4): 3.0573406
• Log P: 3.059393
• Molar Refractivity: 79.5753 cm^3
• Polarizability: 27.939253 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false