2-(propan-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 59172
• Molecular Formular: C10H12N2
• Molecular Mass: 160.21568
• Monoisotopic Mass: 160.10004839
• SMILES: n1c([nH]c2c1cccc2)C(C)C
• Canonical SMILES: CC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C10H12N2/c1-7(2)10-11-8-5-3-4-6-9(8)12-10/h3-7H,1-2H3,(H,11,12)
• InChIKey: RITUGMAIQCZEOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-isopropyl-1H-1,3-benzodiazole
• Synonyms: 2-isopropyl-1H-benzo[d]imidazole; 2-Isopropylbenzimidazole; 2-Isopropyl-1H-benzimidazole; 2-(propan-2-yl)-1H-1,3-benzodiazole; 2-异丙基苯并咪唑

Database IDs

• CAS Number: 5851-43-4
• MDL Number: MFCD00051759
• Beilstein Number: 3535
• PubChem SID: 162063935
• PubChem CID: 22121

CALCULATED PROPERTIES

• Acid pKa: 12.455356
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0006268
• LogD (pH = 7.4): 2.6064641
• Log P: 2.6260908
• Molar Refractivity: 48.6106 cm^3
• Polarizability: 20.159105 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233-237°C; 236-239°C; 237 - 239°C
• Hydrophobicity(logP): 2.762

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: DD9014000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%