2-(4,5-dichloro-1H-imidazol-1-yl)acetonitrile

• ChemBase ID: 82389
• Molecular Formular: C5H3Cl2N3
• Molecular Mass: 176.00342
• Monoisotopic Mass: 174.97040247
• SMILES: n1cn(CC#N)c(c1Cl)Cl
• Canonical SMILES: Clc1c(Cl)ncn1CC#N
• InChI: InChI=1S/C5H3Cl2N3/c6-4-5(7)10(2-1-8)3-9-4/h3H,2H2
• InChIKey: FZUIQPFFPQTJHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dichloro-1H-imidazol-1-yl)acetonitrile
• IUPAC Traditional name: 2-(4,5-dichloroimidazol-1-yl)acetonitrile
• Synonyms: 1-(Cyanomethyl)-4,5-dichloro-1H-imidazole; (4,5-Dichloro-1H-imidazol-1-yl)acetonitrile

Database IDs

• CAS Number: 159088-44-5
• MDL Number: MFCD00052517
• PubChem SID: 162069508
• PubChem CID: 2778474

CALCULATED PROPERTIES

• Acid pKa: 11.786411
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7564039
• LogD (pH = 7.4): 0.75762755
• Log P: 0.7576612
• Molar Refractivity: 39.6454 cm^3
• Polarizability: 14.717205 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-99°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Air Sensitive/Moisture Sensitive/Store under Argon