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

• ChemBase ID: 266189
• Molecular Formular: C9H9Cl2N3
• Molecular Mass: 230.09386
• Monoisotopic Mass: 229.01735266
• SMILES: n1(c2c(cc(cc2)N)Cl)cncc1.Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)n1cncc1.Cl
• InChI: InChI=1S/C9H8ClN3.ClH/c10-8-5-7(11)1-2-9(8)13-4-3-12-6-13;/h1-6H,11H2;1H
• InChIKey: HNECMKQGKBXGNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15209609
• PubChem SID: 164322099
• PubChem CID: 47002617

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.31906846
• LogD (pH = 7.4): 0.958146
• Log P: 0.9957
• 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

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 1.92

Product Information

• Purity: 95%