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

• ChemBase ID: 99731
• Molecular Formular: C9H3ClF6N2
• Molecular Mass: 288.5769392
• Monoisotopic Mass: 287.98889511
• SMILES: [nH]1c(nc2cc(cc(c12)Cl)C(F)(F)F)C(F)(F)F
• Canonical SMILES: Clc1cc(cc2c1[nH]c(n2)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H3ClF6N2/c10-4-1-3(8(11,12)13)2-5-6(4)18-7(17-5)9(14,15)16/h1-2H,(H,17,18)
• InChIKey: HFYXCTCSRYBQIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2,5-bis(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 4-chloro-2,6-bis(trifluoromethyl)-3H-1,3-benzodiazole
• Synonyms: 2,6-Bis(trifluoromethyl)-4-chloro-1H-benzimidazole; 2,5-Bis(trifluoromethyl)-7-chloro-1H-benzimidazole

Database IDs

• MDL Number: MFCD12547949
• PubChem SID: 162085983
• PubChem CID: 45933771

CALCULATED PROPERTIES

• Acid pKa: 8.112945
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.995334
• LogD (pH = 7.4): 3.9300864
• Log P: 3.9967904
• Molar Refractivity: 51.1979 cm^3
• Polarizability: 19.342537 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-156°C
• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant