2,5,6-trimethyl-1H-1,3-benzodiazole

• ChemBase ID: 87528
• Molecular Formular: C10H12N2
• Molecular Mass: 160.21568
• Monoisotopic Mass: 160.10004839
• SMILES: [nH]1c2cc(c(cc2nc1C)C)C
• Canonical SMILES: Cc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C10H12N2/c1-6-4-9-10(5-7(6)2)12-8(3)11-9/h4-5H,1-3H3,(H,11,12)
• InChIKey: AFNRMRFWCAJQGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,6-trimethyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2,5,6-trimethyl-1H-1,3-benzodiazole
• Synonyms: 2,5,6-Trimethylbenzimidazole; 2,5,6-Trimethylbenzimidazole 98%; 2,5,6-三甲基苯并咪唑

Database IDs

• CAS Number: 3363-56-2
• EC Number: 222-130-9
• MDL Number: MFCD00005600
• PubChem SID: 162074568; 24900451
• PubChem CID: 76891

CALCULATED PROPERTIES

• Acid pKa: 13.17542
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2513721
• LogD (pH = 7.4): 2.2811472
• Log P: 2.4094114
• Molar Refractivity: 49.4916 cm^3
• Polarizability: 19.991238 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239-240 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C10H12N2

DETAILS

Sigma Aldrich - T74004

Packaging
10 g in glass bottle