3,5-dichloro-2,4,6-trifluoropyridine

• ChemBase ID: 8946
• Molecular Formular: C5Cl2F3N
• Molecular Mass: 201.9614096
• Monoisotopic Mass: 200.93598903
• SMILES: c1(c(c(c(c(n1)F)Cl)F)Cl)F
• Canonical SMILES: Fc1nc(F)c(c(c1Cl)F)Cl
• InChI: InChI=1S/C5Cl2F3N/c6-1-3(8)2(7)5(10)11-4(1)9
• InChIKey: PKSORSNCSXBXOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-2,4,6-trifluoropyridine
• IUPAC Traditional name: 3,5-dichloro-2,4,6-trifluoropyridine
• Synonyms: 3,5-Dichloro-2,4,6-trifluoropyridine; 3,5-Dichloro-2,4,6-trifluoropyridine 98%; 3,5-Dichloro-2,4,6-trifluoropyridine; 3,5-二氯-2,4,6-三氟吡啶

Database IDs

• CAS Number: 1737-93-5
• EC Number: 217-088-3
• MDL Number: MFCD00006226
• Beilstein Number: 475874
• PubChem SID: 24854909; 160972253
• PubChem CID: 61273

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1796298
• LogD (pH = 7.4): 3.1796298
• Log P: 3.1796298
• Molar Refractivity: 36.1893 cm^3
• Polarizability: 13.034328 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 24-26°C; 24-26°C
• Boiling Point: 159-160 °C(lit.); 159-160°C; 159-160°C
• Flash Point: >110°C; 113 °C; 235.4 °F; None
• Density: 1.622; 1.622 g/mL at 25 °C(lit.); 1.648
• Refractive Index: 1.478; 1.4780; n20/D 1.478(lit.)

Safety Information

• Storage Warning: IRRITANT, TOXIC; Toxic/Irritant/Store under Argon
• European Hazard Symbols: Nature polluting (N); Toxic (T); Highly toxic (T+)
• UN Number: 3382; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1; II
• Risk Statements: 23/24/25-37/38-41-50/53; 26-36/37/38
• Safety Statements: 26-28-36/37-45; 4-9-20-23-26-27-36/37/39-45-57
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330-H315-H335-H318-H400-H410; H315-H319-H330-H335
• GHS Precautionary statements: P260-P284-P305 + P351 + P338-P310; P260-P301+P310-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3382 6.1/PG 1

Product Information

• Purity: 97+%; 98%
• Empirical Formula (Hill Notation): C5Cl2F3N

DETAILS

Sigma Aldrich - 248010

Packaging
5, 25 g in glass bottle