4-(4,5-dichloro-1H-imidazol-1-yl)aniline

• ChemBase ID: 91915
• Molecular Formular: C9H7Cl2N3
• Molecular Mass: 228.07798
• Monoisotopic Mass: 227.0017026
• SMILES: n1cn(c2ccc(cc2)N)c(c1Cl)Cl
• Canonical SMILES: Nc1ccc(cc1)n1cnc(c1Cl)Cl
• InChI: InChI=1S/C9H7Cl2N3/c10-8-9(11)14(5-13-8)7-3-1-6(12)2-4-7/h1-5H,12H2
• InChIKey: BPNGSEJDRLWEPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4,5-dichloro-1H-imidazol-1-yl)aniline
• IUPAC Traditional name: 4-(4,5-dichloroimidazol-1-yl)aniline
• Synonyms: 1-(4-Aminophenyl)-4,5-dichloroimidazole 95%; 4-(4,5-dichloro-1H-imidazol-1-yl)aniline

Database IDs

• CAS Number: 175201-62-4
• MDL Number: MFCD00067916
• PubChem SID: 162078613
• PubChem CID: 2735393

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4504119
• LogD (pH = 7.4): 1.4985509
• Log P: 1.4992
• Molar Refractivity: 69.3788 cm^3
• Polarizability: 22.444115 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%