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

• ChemBase ID: 30845
• Molecular Formular: C9H8ClN3
• Molecular Mass: 193.63292
• Monoisotopic Mass: 193.04067495
• SMILES: n1(c2c(N)cccc2Cl)cncc1
• Canonical SMILES: Nc1cccc(c1n1ccnc1)Cl
• InChI: InChI=1S/C9H8ClN3/c10-7-2-1-3-8(11)9(7)13-5-4-12-6-13/h1-6H,11H2
• InChIKey: BWVVQRPCASJTIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(1H-imidazol-1-yl)aniline
• IUPAC Traditional name: 3-chloro-2-(imidazol-1-yl)aniline
• Synonyms: 3-Chloro-2-imidazol-1-yl-phenylamine; 3-chloro-2-(1H-imidazol-1-yl)aniline

Database IDs

• MDL Number: MFCD04971008
• PubChem SID: 160994152
• PubChem CID: 16777840

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.35524446
• LogD (pH = 7.4): 0.9594865
• Log P: 0.9957
• Molar Refractivity: 63.5116 cm^3
• Polarizability: 20.42537 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.591

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%