6-(trifluoromethyl)pyridine-3-carbonyl chloride

• ChemBase ID: 10086
• Molecular Formular: C7H3ClF3NO
• Molecular Mass: 209.5530296
• Monoisotopic Mass: 208.98552606
• SMILES: c1c(ncc(c1)C(=O)Cl)C(F)(F)F
• Canonical SMILES: ClC(=O)c1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C7H3ClF3NO/c8-6(13)4-1-2-5(12-3-4)7(9,10)11/h1-3H
• InChIKey: DDIXMUVENCORLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)pyridine-3-carbonyl chloride
• IUPAC Traditional name: 6-(trifluoromethyl)pyridine-3-carbonyl chloride
• Synonyms: 6-(Trifluoromethyl)nicotinoyl chloride; 6-(Trifluoromethyl)nicotinoyl chloride; 6-(Trifluoromethyl)nicotinoyl chloride; 6-(Trifluoromethyl)pyridine-3-carbonyl chloride; 6-(Trifluoromethyl)pyridine-3-carbonyl chloride; 6-(Trifluoromethyl)nicotinoyl chloride 98%; 6-三氟甲基尼古丁酰氯; 6-(三氟甲基)烟酰氯

Database IDs

• CAS Number: 358780-13-9
• MDL Number: MFCD01862645
• PubChem SID: 24883075; 160973393
• PubChem CID: 2777557

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.210184
• LogD (pH = 7.4): 2.2101848
• Log P: 2.2101848
• Molar Refractivity: 40.6175 cm^3
• Polarizability: 14.700079 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 52-54°C/2mm; 52-54°C/2mm; 54 °C/2 mmHg(lit.); 54°C/2mm
• Flash Point: 108 °C; 108.9°C; 109°C(228°F); 226.4 °F
• Density: 1.438; 1.438 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4750(lit.)

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Keep Cold/Store under Argon; IRRITANT, LACHRYMATOR; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; II
• Risk Statements: 22-34; 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 3265 8/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H3ClF3NO

DETAILS

Sigma Aldrich - 640069

Packaging
1, 5 g in glass bottle