1-(propan-2-yl)-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl chloride

• ChemBase ID: 100759
• Molecular Formular: C12H10ClF3N2O
• Molecular Mass: 290.6688096
• Monoisotopic Mass: 290.04337529
• SMILES: n1c(C(F)(F)F)n(c2c1cc(cc2)C(=O)Cl)C(C)C
• Canonical SMILES: ClC(=O)c1ccc2c(c1)nc(n2C(C)C)C(F)(F)F
• InChI: InChI=1S/C12H10ClF3N2O/c1-6(2)18-9-4-3-7(10(13)19)5-8(9)17-11(18)12(14,15)16/h3-6H,1-2H3
• InChIKey: XNPSIQMTHTWBQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl chloride
• IUPAC Traditional name: 1-isopropyl-2-(trifluoromethyl)-1,3-benzodiazole-5-carbonyl chloride
• Synonyms: 1-Isopropyl-2-(trifluoromethyl)-1H-benzimidazole-5-carbonyl chloride 90%

Database IDs

• CAS Number: 690632-69-0
• MDL Number: MFCD06200888
• PubChem SID: 162087411
• PubChem CID: 2794796

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7028172
• LogD (pH = 7.4): 3.7028682
• Log P: 3.702869
• Molar Refractivity: 65.5982 cm^3
• Polarizability: 25.00467 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-102°C

Safety Information

• Storage Warning: Corrosive