3,5-bis(trifluoromethyl)pyridine

• ChemBase ID: 10392
• Molecular Formular: C7H3F6N
• Molecular Mass: 215.0958392
• Monoisotopic Mass: 215.01696842
• SMILES: c1(cncc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(c1cncc(c1)C(F)(F)F)(F)F
• InChI: InChI=1S/C7H3F6N/c8-6(9,10)4-1-5(3-14-2-4)7(11,12)13/h1-3H
• InChIKey: RQEOYYWUVYZZLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(trifluoromethyl)pyridine
• IUPAC Traditional name: 3,5-bis(trifluoromethyl)pyridine
• Synonyms: 3,5-Bis(trifluoromethyl)pyridine; 3,5-Bis(trifluoromethyl)pyridine; 3,5-双(三氟甲基)吡啶; 3,5-二(三氟甲基)吡啶

Database IDs

• CAS Number: 20857-47-0
• EC Number: 000-000-0
• MDL Number: MFCD00128904
• Beilstein Number: 1684576
• PubChem SID: 160973699; 24884753
• PubChem CID: 2778311

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5097113
• LogD (pH = 7.4): 2.5112507
• Log P: 2.5112703
• Molar Refractivity: 35.8485 cm^3
• Polarizability: 12.502108 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-38 °C; 35-38°C; 38.5-39.5°C; 38-40°C
• Boiling Point: 117-118°C; 117-118°C
• Flash Point: >100°C(212°F); 111.2 °F; 44 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Flammable (F); Toxic (T); X
• UN Number: 2926
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 3
• Risk Statements: 11-25-37/38-41; 22-36/37/38
• Safety Statements: 26-36/37-60; 26-39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H301-H315-H318-H335; H301-H315-H319-H335
• GHS Precautionary statements: P210-P261-P280-P301 + P310-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2926 4.1/PG 3

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C7H3F6N

DETAILS

Sigma Aldrich - 665630

Packaging
1 g in glass bottle
250 mg in glass bottle