2-chloro-5-(trifluoromethyl)pyrimidine

• ChemBase ID: 66217
• Molecular Formular: C5H2ClF3N2
• Molecular Mass: 182.5309896
• Monoisotopic Mass: 181.98586041
• SMILES: c1(ncc(cn1)C(F)(F)F)Cl
• Canonical SMILES: FC(c1cnc(nc1)Cl)(F)F
• InChI: InChI=1S/C5H2ClF3N2/c6-4-10-1-3(2-11-4)5(7,8)9/h1-2H
• InChIKey: TYCYTQLXAIDJNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 2-chloro-5-(trifluoromethyl)pyrimidine
• Synonyms: 2-Chloro-5-(trifluoromethyl)pyrimidine; 2-Chloro-5-(trifluoromethyl)-1,3-diazine; 2-Chloro-5-(trifluoromethyl)pyrimidine; 2-氯-5-(三氟甲基)嘧啶

Database IDs

• CAS Number: 69034-12-4
• MDL Number: MFCD09753482
• PubChem SID: 162031956
• PubChem CID: 13317019

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8361343
• LogD (pH = 7.4): 1.8361343
• Log P: 1.8361343
• Molar Refractivity: 34.1946 cm^3
• Polarizability: 12.1090765 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-52°C; 48-52 °C
• Flash Point: 159.8 °F; 71 °C; 71°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Irritant/Moisture Sensitive/Store at -20°C/Store under Argon
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-45
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: 96%; 98%
• Empirical Formula (Hill Notation): C5H2ClF3N2

DETAILS

Sigma Aldrich - 720313

Packaging
1 g in glass bottle
250 mg in glass bottle