2,4-dichloro-5-fluoropyrimidine

• ChemBase ID: 15096
• Molecular Formular: C4HCl2FN2
• Molecular Mass: 166.9685432
• Monoisotopic Mass: 165.95008162
• SMILES: c1(nc(c(cn1)F)Cl)Cl
• Canonical SMILES: Clc1ncc(c(n1)Cl)F
• InChI: InChI=1S/C4HCl2FN2/c5-3-2(7)1-8-4(6)9-3/h1H
• InChIKey: WHPFEQUEHBULBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-fluoropyrimidine
• IUPAC Traditional name: 2,4-dichloro-5-fluoropyrimidine
• Synonyms: 2,4-Dichloro-5-fluoropyrimidine; 2,4-Dichloro-5-fluoropyrimidine; 2,4-Dichloro-5-fluoropyrimidine; 2,6-Dichloro-5-fluoropyrimidine; NSC 70442; 5-Fluoro-2,4-dichloropyrimidine; 5-Fluoro-2,4-dichloropyrimidine; 2,4-Dichloro-5-fluoro-1,3-diazine; 2,4-Dichloro-5-fluoropyrimidine 99%; 2,4-二氯-5-氟嘧啶; 5-氟-2,4-二氯嘧啶

Database IDs

• CAS Number: 2927-71-1
• MDL Number: MFCD00233551
• PubChem SID: 24883938; 160978403
• PubChem CID: 250705

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9252096
• LogD (pH = 7.4): 1.9252096
• Log P: 1.9252096
• Molar Refractivity: 34.3034 cm^3
• Polarizability: 12.483629 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: solid; White to off-White Solid
• Melting Point: 36-39°C; 36-39°C; 37-41 °C(lit.); 37-41°C; 38-40°C
• Boiling Point: 80°C/16mm; 80°C/16mm
• Flash Point: 106 °C; 106°C; 106°C(223°F); 222.8 °F
• Hydrophobicity(logP): 1.313

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Corrosive/Harmful/Moisture Sensitive/Store under Argon; LACHRYMATOR, CORROSIVE, AVOID SKIN CONTACT; Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314; H314-H318-H302
• GHS Precautionary statements: P280-P303+P361+P353-P305+P351+P338-P310; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 3

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C4HCl2FN2

DETAILS

Sigma Aldrich - 653233

Packaging
1 g in glass bottle

Toronto Research Chemicals - F590960

Used in the synthesis of two glucuronic derivatives of 5-fluorouracil as neoplasm inhibitors.

REFERENCES

• Terashima, K., et al.: Chem. Pharm. Bull., 43, 1042 (1977)
• Hanke, J., et al.: J. Biol. Chem., 271, 695 (1977)
• Berge., et al.: J. Pharm. Sci., 66, 1 (1977)