3-fluoro-4-(trifluoromethyl)pyridine

• ChemBase ID: 11722
• Molecular Formular: C6H3F4N
• Molecular Mass: 165.0883328
• Monoisotopic Mass: 165.02016198
• SMILES: c1cncc(c1C(F)(F)F)F
• Canonical SMILES: Fc1cnccc1C(F)(F)F
• InChI: InChI=1S/C6H3F4N/c7-5-3-11-2-1-4(5)6(8,9)10/h1-3H
• InChIKey: AXHLDFPTUFGBRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3-fluoro-4-(trifluoromethyl)pyridine
• Synonyms: 3-Fluoro-4-(trifluoromethyl)pyridine; alpha,alpha,alpha,3-Tetrafluoropicoline; 3-Fluoro-4-(trifluoromethyl)pyridine; 3-氟-4-(三氟甲基)吡啶

Database IDs

• CAS Number: 113770-87-9
• EC Number: 000-000-0
• MDL Number: MFCD03789250
• PubChem SID: 24884756; 160975029
• PubChem CID: 2782833

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7757962
• LogD (pH = 7.4): 1.7761197
• Log P: 1.7761238
• Molar Refractivity: 30.0912 cm^3
• Polarizability: 10.678525 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 37 °C/10 mmHg; 37°C/10mm; 37°C/10mm
• Flash Point: 20 °C; 20°C; 25°C(77°F); 68 °F
• Density: 1.391; 1.391 g/mL at 25 °C
• Refractive Index: 1.4060; n20/D 1.406

Safety Information

• Storage Warning: Flammable/Toxic; IRRITANT, FLAMMABLE
• European Hazard Symbols: Flammable (F); Toxic (T); Irritant (Xi)
• UN Number: 1992; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; III
• Risk Statements: 10-36/37/38; 11-25-36/37/38
• Safety Statements: 26-37; 26-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H300-H315-H319-H335; H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P261-P264-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1992 3/PG 2

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H3F4N

DETAILS

Sigma Aldrich - 665665

Packaging
1 g in glass bottle
250 mg in glass bottle