5-chloro-2-(1H-imidazol-1-yl)aniline

• ChemBase ID: 30847
• Molecular Formular: C9H8ClN3
• Molecular Mass: 193.63292
• Monoisotopic Mass: 193.04067495
• SMILES: n1(c2c(cc(cc2)Cl)N)cncc1
• Canonical SMILES: Clc1ccc(c(c1)N)n1cncc1
• InChI: InChI=1S/C9H8ClN3/c10-7-1-2-9(8(11)5-7)13-4-3-12-6-13/h1-6H,11H2
• InChIKey: NXMIFEKRFFTKOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(1H-imidazol-1-yl)aniline
• IUPAC Traditional name: 5-chloro-2-(imidazol-1-yl)aniline
• Synonyms: 5-Chloro-2-imidazol-1-yl-phenylamine; 5-chloro-2-(1H-imidazol-1-yl)aniline

Database IDs

• CAS Number: 54705-92-9
• MDL Number: MFCD04971013
• PubChem SID: 160994154
• PubChem CID: 16774248

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.034059
• LogD (pH = 7.4): 1.4797727
• Log P: 1.5115291
• Molar Refractivity: 63.5116 cm^3
• Polarizability: 20.403044 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 1.92

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%