2-chloro-4-(trifluoromethyl)pyrimidine

• ChemBase ID: 11885
• Molecular Formular: C5H2ClF3N2
• Molecular Mass: 182.5309896
• Monoisotopic Mass: 181.98586041
• SMILES: C(F)(F)(F)c1nc(Cl)ncc1
• Canonical SMILES: Clc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C5H2ClF3N2/c6-4-10-2-1-3(11-4)5(7,8)9/h1-2H
• InChIKey: FZRBTBCCMVNZBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 2-chloro-4-(trifluoromethyl)pyrimidine
• Synonyms: 4-(Trifluoromethyl)-2-chloropyrimidine; 4-Trifluoromethyl-2-chloropyrimidine; 2-Chloro-4-(trifluoromethyl)pyrimidine; 2-Chloro-4-(trifluoromethyl)pyrimidine; 2-Chloro-4-(trifluoromethyl)pyrimidine 97%; 2-氯-4-(三氟甲基)嘧啶

Database IDs

• CAS Number: 33034-67-2
• MDL Number: MFCD00115111
• PubChem SID: 160975192; 24865422
• PubChem CID: 2773912

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2219846
• LogD (pH = 7.4): 2.2219846
• Log P: 2.2219846
• Molar Refractivity: 33.8226 cm^3
• Polarizability: 12.112234 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Colourless Liquid
• Boiling Point: 60 °C/10 mmHg(lit.); 60°C/10mm; 60°C @10mm
• Flash Point: 120.2 °F; 49 °C
• Density: 1.513; 1.513 g/mL at 25 °C(lit.); 1.5130
• Refractive Index: 1.447; 1.4470; n20/D 1.447(lit.)
• Hydrophobicity(logP): 1.364

Safety Information

• Storage Warning: Flammable/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: 16-26-36
• 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%; 98%; 99%
• Empirical Formula (Hill Notation): C5H2ClF3N2

DETAILS

Sigma Aldrich - 407070

Packaging
1, 5 g in glass bottle