3-chloro-2-fluoro-5-(trifluoromethyl)pyridine

• ChemBase ID: 16314
• Molecular Formular: C6H2ClF4N
• Molecular Mass: 199.5333928
• Monoisotopic Mass: 198.98118963
• SMILES: c1(c(cc(cn1)C(F)(F)F)Cl)F
• Canonical SMILES: Fc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C6H2ClF4N/c7-4-1-3(6(9,10)11)2-12-5(4)8/h1-2H
• InChIKey: GDSROTVTTLUHCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-fluoro-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3-chloro-2-fluoro-5-(trifluoromethyl)pyridine
• Synonyms: 3-Chloro-2-fluoro-5-(trifluoromethyl)pyridine; 3-Chloro-2-fluoro-5-(trifluoromethyl)pyridine; 3-氯-2-氟-5-(三氟甲基)吡啶

Database IDs

• CAS Number: 72537-17-8
• MDL Number: MFCD00191918
• PubChem SID: 160979621; 24864526
• PubChem CID: 1268075

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.774099
• LogD (pH = 7.4): 2.774099
• Log P: 2.774099
• Molar Refractivity: 35.9107 cm^3
• Polarizability: 12.736443 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 20°C; 16-20 °C(lit.); 16-20°C
• Boiling Point: 50-55 °C/11 mmHg(lit.); 50-55°C/11mm
• Flash Point: 125.6 °F; 51°C; 52 °C
• Density: 1.524; 1.524 g/mL at 25 °C(lit.)
• Refractive Index: 1.433; n20/D 1.433(lit.)
• Hydrophobicity(logP): 2.532

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H2ClF4N

DETAILS

Sigma Aldrich - 393576

Packaging
5 g in glass bottle