2-chloro-5-fluoropyrimidine

• ChemBase ID: 21471
• Molecular Formular: C4H2ClFN2
• Molecular Mass: 132.5234832
• Monoisotopic Mass: 131.98905397
• SMILES: c1(ncc(cn1)F)Cl
• Canonical SMILES: Fc1cnc(nc1)Cl
• InChI: InChI=1S/C4H2ClFN2/c5-4-7-1-3(6)2-8-4/h1-2H
• InChIKey: AGYUQBNABXVWMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-fluoropyrimidine
• IUPAC Traditional name: 2-chloro-5-fluoropyrimidine
• Synonyms: 2-Chloro-5-fluoro-1,3-diazine; 2-Chloro-5-fluoropyrimidine; 5-Fluoro-2-chloropyrimidine; 2-Chloro-5-fluoropyrimidine; 2-氯-5-氟嘧啶

Database IDs

• CAS Number: 62802-42-0
• MDL Number: MFCD03788197
• PubChem SID: 24883860; 160984778
• PubChem CID: 583466

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1009878
• LogD (pH = 7.4): 1.1009878
• Log P: 1.1009878
• Molar Refractivity: 28.4373 cm^3
• Polarizability: 10.398944 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: colorless liquid
• Boiling Point: 149-162°C
• Flash Point: 149 °F; 65 °C; 65°C; 65°C(149°F)
• Density: 1.073; 1.073 g/mL at 25 °C(lit.)
• Refractive Index: 1.5030; n20/D 1.503(lit.)
• Hydrophobicity(logP): 0.596

Safety Information

• Storage Warning: Corrosive/Harmful; IRRITANT
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: 3267; UN3267
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 22-34
• Safety Statements: 20-23-26-36/37/39-45-60; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314-H318-H227; H302-H314
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3267 8/PG 3

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C4H2ClFN2

DETAILS

Sigma Aldrich - 651753

Packaging
1 g in glass bottle
250 mg in glass bottle