2-ethyl-1H-1,3-benzodiazole

• ChemBase ID: 33150
• Molecular Formular: C9H10N2
• Molecular Mass: 146.1891
• Monoisotopic Mass: 146.08439833
• SMILES: n1c([nH]c2c1cccc2)CC
• Canonical SMILES: CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C9H10N2/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3,(H,10,11)
• InChIKey: QHCCOYAKYCWDOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-ethylbenzimidazole
• Synonyms: 2-Ethyl-1H-benzimidazole; 2-Ethylbenzimidazole; 2-ethyl-1H-1,3-benzodiazole

Database IDs

• CAS Number: 1848-84-6
• MDL Number: MFCD00022684
• PubChem SID: 160996457
• PubChem CID: 15807

CALCULATED PROPERTIES

• Acid pKa: 12.577899
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3752043
• LogD (pH = 7.4): 2.057295
• Log P: 2.0831046
• Molar Refractivity: 44.0361 cm^3
• Polarizability: 18.31244 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 2.363

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%