2-chloro-5-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase ID: 52868
• Molecular Formular: C8H4ClF3N2
• Molecular Mass: 220.5789696
• Monoisotopic Mass: 220.00151048
• SMILES: c12c(ccc(c1)C(F)(F)F)[nH]c(n2)Cl
• Canonical SMILES: Clc1[nH]c2c(n1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C8H4ClF3N2/c9-7-13-5-2-1-4(8(10,11)12)3-6(5)14-7/h1-3H,(H,13,14)
• InChIKey: CZQXWSPZVZKNRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(trifluoromethyl)-1H-1,3-benzodiazole; 2-chloro-6-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-chloro-5-(trifluoromethyl)-1H-1,3-benzodiazole; 2-chloro-5-(trifluoromethyl)-3H-1,3-benzodiazole
• Synonyms: 2-Chloro-5-(trifluoromethyl)-1H-benzo[d]imidazole; 2-Chloro-5-(trifluoromethyl)benzimidazole; 2-chloro-6-(trifluoromethyl)-1h-benzimidazole

Database IDs

• CAS Number: 86604-86-6
• MDL Number: MFCD08236702
• PubChem SID: 162057631
• PubChem CID: 337905

CALCULATED PROPERTIES

• Acid pKa: 9.115974
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0490022
• LogD (pH = 7.4): 3.0440874
• Log P: 3.0513668
• Molar Refractivity: 45.9681 cm^3
• Polarizability: 17.778448 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%