5-bromo-4,6-difluoropyrimidine

• ChemBase ID: 19174
• Molecular Formular: C4HBrF2N2
• Molecular Mass: 194.9649464
• Monoisotopic Mass: 193.92911648
• SMILES: c1nc(c(c(n1)F)Br)F
• Canonical SMILES: Fc1ncnc(c1Br)F
• InChI: InChI=1S/C4HBrF2N2/c5-2-3(6)8-1-9-4(2)7/h1H
• InChIKey: XIBSHDQUWTUSAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4,6-difluoropyrimidine
• IUPAC Traditional name: 5-bromo-4,6-difluoropyrimidine
• Synonyms: 5-Bromo-4,6-difluoropyrimidine; 5-Bromo-4,6-difluoropyrimidine; 5-溴-4,6-二氟嘧啶

Database IDs

• CAS Number: 946681-88-5
• MDL Number: MFCD08686978
• PubChem SID: 160982481
• PubChem CID: 26188909

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8917533
• LogD (pH = 7.4): 1.8917533
• Log P: 1.8917533
• Molar Refractivity: 32.8073 cm^3
• Polarizability: 11.455904 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-80 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%; 97%
• Empirical Formula (Hill Notation): C4HBrF2N2

DETAILS

Sigma Aldrich - 700975

Packaging
250 mg in glass bottle