4-bromo-2-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase ID: 100364
• Molecular Formular: C8H4BrF3N2
• Molecular Mass: 265.0299696
• Monoisotopic Mass: 263.9509948
• SMILES: n1c([nH]c2cccc(c12)Br)C(F)(F)F
• Canonical SMILES: Brc1cccc2c1nc([nH]2)C(F)(F)F
• InChI: InChI=1S/C8H4BrF3N2/c9-4-2-1-3-5-6(4)14-7(13-5)8(10,11)12/h1-3H,(H,13,14)
• InChIKey: MWSWJWXZVTVPEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 4-bromo-2-(trifluoromethyl)-1H-1,3-benzodiazole
• Synonyms: 4-Bromo-2-(trifluoromethyl)-1H-benzimidazole

Database IDs

• CAS Number: 6587-23-1
• MDL Number: MFCD01658374
• PubChem SID: 162086592
• PubChem CID: 23063

CALCULATED PROPERTIES

• Acid pKa: 8.936918
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2833064
• LogD (pH = 7.4): 3.2727556
• Log P: 3.28365
• Molar Refractivity: 48.0422 cm^3
• Polarizability: 18.833523 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-156°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive