3-chloro-4-(1H-imidazol-1-yl)aniline

• ChemBase ID: 30844
• Molecular Formular: C9H8ClN3
• Molecular Mass: 193.63292
• Monoisotopic Mass: 193.04067495
• SMILES: n1(c2c(cc(cc2)N)Cl)cncc1
• Canonical SMILES: Nc1ccc(c(c1)Cl)n1cncc1
• InChI: InChI=1S/C9H8ClN3/c10-8-5-7(11)1-2-9(8)13-4-3-12-6-13/h1-6H,11H2
• InChIKey: QWZGGODEZYBJKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(1H-imidazol-1-yl)aniline
• IUPAC Traditional name: 3-chloro-4-(imidazol-1-yl)aniline
• Synonyms: 3-chloro-4-(1H-imidazol-1-yl)aniline; 3-Chloro-4-imidazol-1-yl-phenylamine

Database IDs

• CAS Number: 869942-76-7
• MDL Number: MFCD04971002
• PubChem SID: 160994151
• PubChem CID: 6484198

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9991222
• LogD (pH = 7.4): 1.479265
• Log P: 1.5115291
• Molar Refractivity: 63.5116 cm^3
• Polarizability: 20.42163 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false