5-bromo-2-fluoropyrimidine

• ChemBase ID: 29986
• Molecular Formular: C4H2BrFN2
• Molecular Mass: 176.9744832
• Monoisotopic Mass: 175.93853829
• SMILES: c1(ncc(cn1)Br)F
• Canonical SMILES: Brc1cnc(nc1)F
• InChI: InChI=1S/C4H2BrFN2/c5-3-1-7-4(6)8-2-3/h1-2H
• InChIKey: CTWZYPZCDJKBRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-fluoropyrimidine
• IUPAC Traditional name: 5-bromo-2-fluoropyrimidine
• Synonyms: 5-Bromo-2-fluoropyrimidine; 5-Bromo-2-fluoropyrimidine; 5-溴-2-氟嘧啶

Database IDs

• CAS Number: 62802-38-4
• MDL Number: MFCD07787364
• PubChem SID: 160993293
• PubChem CID: 600690

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4394492
• LogD (pH = 7.4): 1.4394492
• Log P: 1.4394492
• Molar Refractivity: 31.2087 cm^3
• Polarizability: 11.453505 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-93°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%