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

• ChemBase ID: 10605
• Molecular Formular: C8H5F3N2
• Molecular Mass: 186.1339096
• Monoisotopic Mass: 186.04048283
• SMILES: c1ccc2c(c1)nc([nH]2)C(F)(F)F
• Canonical SMILES: FC(c1nc2c([nH]1)cccc2)(F)F
• InChI: InChI=1S/C8H5F3N2/c9-8(10,11)7-12-5-3-1-2-4-6(5)13-7/h1-4H,(H,12,13)
• InChIKey: MXFMPTXDHSDMTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-CF3 benzimidazole
• Synonyms: 2-(Trifluoromethyl)-1H-benzo[d]imidazole; 2-(Trifluoromethyl)-1H-benzimidazole; 2-(Trifluoromethyl)benzimidazole; 2-(Trifluoromethyl)benzimidazole; 2-(三氟甲基)苯并咪唑

Database IDs

• CAS Number: 312-73-2
• MDL Number: MFCD00022675
• PubChem SID: 24846706; 160973912
• PubChem CID: 67560

CALCULATED PROPERTIES

• Acid pKa: 9.2354555
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5137465
• LogD (pH = 7.4): 2.5093627
• Log P: 2.5148973
• Molar Refractivity: 40.4194 cm^3
• Polarizability: 15.727447 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208-211 °C(lit.); 208-211°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Irritant/Store under Argon
• RTECS: DE1576000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25-36/37/38
• Safety Statements: 22-26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H311-H315-H319-H331-H335
• GHS Precautionary statements: P261-P264-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8H5F3N2