6-(trifluoromethyl)pyridine-3-carbonitrile

• ChemBase ID: 10082
• Molecular Formular: C7H3F3N2
• Molecular Mass: 172.1073296
• Monoisotopic Mass: 172.02483277
• SMILES: c1c(ncc(c1)C#N)C(F)(F)F
• Canonical SMILES: N#Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C7H3F3N2/c8-7(9,10)6-2-1-5(3-11)4-12-6/h1-2,4H
• InChIKey: ZBLULFJVRGVQAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-(trifluoromethyl)pyridine-3-carbonitrile
• Synonyms: 6-(Trifluoromethyl)pyridine-3-carbonitrile; 5-Cyano-2-(trifluoromethyl)pyridine; 5-Cyano-2-(trifluoromethyl)pyridine; 6-(Trifluoromethyl)nicotinonitrile; 5-Cyano-2-(trifluoromethyl)pyridine; 6-(Trifluoromethyl)nicotinonitrile 98%; 6-(Trifluoromethyl)nicotinonitrile; 6-(Trifluoromethyl)pyridine-3-carbonitrile; 5-氰基-2-三氟甲基吡啶; 6-(三氟甲基)烟酸腈

Database IDs

• CAS Number: 216431-85-5
• EC Number: 000-000-0
• MDL Number: MFCD03001347
• Beilstein Number: 8199624
• PubChem SID: 160973389; 24883077
• PubChem CID: 2777554

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8753684
• LogD (pH = 7.4): 1.8753684
• Log P: 1.8753684
• Molar Refractivity: 35.2244 cm^3
• Polarizability: 12.590818 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-40°C; 37-40°C; 37-41 °C(lit.); 37-41°C
• Flash Point: 179.6 °F; 82 °C; 82.2°C

Safety Information

• Storage Warning: Very Toxic/Irritant/Corrosive/Store under Argon
• European Hazard Symbols: Highly toxic (T+); X
• UN Number: 2811; UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; III
• Risk Statements: 20/21/22-36/37/38; 28-37/38-41-43
• Safety Statements: 26-28-36/37/39-45; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H315-H317-H318-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P264-P280-P301 + P310-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-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 2811 6.1/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H3F3N2

DETAILS

Sigma Aldrich - 640093

Packaging
1, 5 g in glass bottle