2-chloro-5-(trifluoromethyl)pyridine-3-carbonyl chloride

• ChemBase ID: 32047
• Molecular Formular: C7H2Cl2F3NO
• Molecular Mass: 243.9980896
• Monoisotopic Mass: 242.94655371
• SMILES: C(=O)(c1c(ncc(c1)C(F)(F)F)Cl)Cl
• Canonical SMILES: ClC(=O)c1cc(cnc1Cl)C(F)(F)F
• InChI: InChI=1S/C7H2Cl2F3NO/c8-5-4(6(9)14)1-3(2-13-5)7(10,11)12/h1-2H
• InChIKey: CEQQAPUZEUIPCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(trifluoromethyl)pyridine-3-carbonyl chloride
• IUPAC Traditional name: 2-chloro-5-(trifluoromethyl)pyridine-3-carbonyl chloride
• Synonyms: 2-Chloro-5-(trifluoromethyl)pyridine-3-carbonyl chloride; 2-Chloro-5-(trifluoromethyl)pyridine-3-carbonyl chloride

Database IDs

• CAS Number: 1099597-75-7
• MDL Number: MFCD11226642
• PubChem SID: 160995354
• PubChem CID: 37863460

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6485562
• LogD (pH = 7.4): 2.6485562
• Log P: 2.6485562
• Molar Refractivity: 46.8556 cm^3
• Polarizability: 16.781118 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.585 g/mL at 25 °C
• Refractive Index: n20/D 1.496

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C); Toxic (T)
• German water hazard class: 3
• Risk Statements: 23/24/25-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P310
• Storage Temperature: -20°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H2Cl2F3NO

DETAILS

Sigma Aldrich - 734942

Packaging
250 mg in glass bottle