2-chloro-5-(trifluoromethyl)pyridine

• ChemBase ID: 7555
• Molecular Formular: C6H3ClF3N
• Molecular Mass: 181.5429296
• Monoisotopic Mass: 180.99061144
• SMILES: n1c(ccc(c1)C(F)(F)F)Cl
• Canonical SMILES: Clc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C6H3ClF3N/c7-5-2-1-4(3-11-5)6(8,9)10/h1-3H
• InChIKey: JFZJMSDDOOAOIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-chloro-5-(trifluoromethyl)pyridine
• Synonyms: 2-Chloro-5-trifluoromethylpyridine; 2-Chloro-5-(trifluoromethyl)pyridine; 2-Chloro-5-(trifluoromethyl)pyridine; 2-Chloro-5-(trifluoromethyl)pyridine 97%; 2-氯-5-(三氟甲基)吡啶

Database IDs

• CAS Number: 52334-81-3
• EC Number: 257-856-5
• MDL Number: MFCD00042225
• Beilstein Number: 3649688
• PubChem SID: 160970862; 24862617
• PubChem CID: 92342

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4576423
• LogD (pH = 7.4): 2.4576437
• Log P: 2.4576437
• Molar Refractivity: 35.7409 cm^3
• Polarizability: 12.780832 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-33°C; 29-33°C; 30°C; 32-34 °C(lit.)
• Boiling Point: 152-153°C; 152-153°C
• Flash Point: 113 °C; 235.4 °F; 62°C; 62°C(143°F)
• Density: 1.417; 1.417 g/mL at 25 °C(lit.)

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• RTECS: US530000; US7530000
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38-68; 36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: true; 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-H315-H319-H335-H341
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H3ClF3N

DETAILS

Sigma Aldrich - 366137

Packaging
10, 50 g in glass bottle