2,4-dichloro-5-(trifluoromethyl)pyrimidine

• ChemBase ID: 22446
• Molecular Formular: C5HCl2F3N2
• Molecular Mass: 216.9760496
• Monoisotopic Mass: 215.94688806
• SMILES: c1(c(nc(nc1)Cl)Cl)C(F)(F)F
• Canonical SMILES: Clc1ncc(c(n1)Cl)C(F)(F)F
• InChI: InChI=1S/C5HCl2F3N2/c6-3-2(5(8,9)10)1-11-4(7)12-3/h1H
• InChIKey: IDRUEHMBFUJKAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 2,4-dichloro-5-(trifluoromethyl)pyrimidine
• Synonyms: 2,4-Dichloro-5-(trifluoromethyl)pyrimidine; 2,4-Dichloro-5-(trifluoromethyl)pyrimidine; 2,4-Dichloro-5-trifluoromethyl-pyrimidine; 2,4-二氯-5-三氟甲基嘧啶

Database IDs

• CAS Number: 3932-97-6
• MDL Number: MFCD03426408
• PubChem SID: 24885824; 160985753
• PubChem CID: 2782774

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.660356
• LogD (pH = 7.4): 2.660356
• Log P: 2.660356
• Molar Refractivity: 40.0607 cm^3
• Polarizability: 14.198846 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 48-50°C/32mmHg
• Flash Point: 199.4 °F; 93 °C
• Density: 1.609; 1.609 g/mL at 25 °C
• Refractive Index: n20/D 1.475
• Hydrophobicity(logP): 1.882

Safety Information

• Storage Warning: IRRITANT, TOXIC; Toxic/Keep Cold
• European Hazard Symbols: Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36
• Safety Statements: 26-45
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H319
• GHS Precautionary statements: P264-P301 + P310-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 2810 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C5HCl2F3N2

DETAILS

Sigma Aldrich - 684864

Packaging
1 g in glass bottle
250 mg in glass bottle