2-methoxy-3-(trifluoromethyl)pyridine

• ChemBase ID: 6686
• Molecular Formular: C7H6F3NO
• Molecular Mass: 177.1238496
• Monoisotopic Mass: 177.04014848
• SMILES: c1cnc(c(c1)C(F)(F)F)OC
• Canonical SMILES: COc1ncccc1C(F)(F)F
• InChI: InChI=1S/C7H6F3NO/c1-12-6-5(7(8,9)10)3-2-4-11-6/h2-4H,1H3
• InChIKey: SSAZZVQVJJXPMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-3-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-methoxy-3-(trifluoromethyl)pyridine
• Synonyms: 2-Methoxy-3-(trifluoromethyl)pyridine; 3-(trifluoromethyl)-2-methoxypyridine; 2-Methoxy-3-(trifluoromethyl)pyridine 98%; 2-Methoxy-3-(trifluoromethyl)pyridine; 2-甲氧基-3-(三氟甲基)吡啶

Database IDs

• CAS Number: 121643-44-5
• MDL Number: MFCD00153202
• PubChem SID: 160969993; 24884347
• PubChem CID: 2775309

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0700629
• LogD (pH = 7.4): 2.0702064
• Log P: 2.070208
• Molar Refractivity: 36.6515 cm^3
• Polarizability: 13.279065 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 43-45°C/15mm; 44°C/15mm
• Flash Point: 116.6 °F; 47 °C
• Density: 1.297 g/mL at 25 °C
• Refractive Index: n20/D 1.441

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-25-36/37/38; 36/37/38
• Safety Statements: 16-26-45; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H300-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P264-P301 + P310-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 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 3

Product Information

• Purity: 95+%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C7H6F3NO

DETAILS

Sigma Aldrich - 658359

Packaging
1, 5 g in glass bottle