2-bromopyrimidine

• ChemBase ID: 18787
• Molecular Formular: C4H3BrN2
• Molecular Mass: 158.98402
• Monoisotopic Mass: 157.94796011
• SMILES: c1(Br)ncccn1
• Canonical SMILES: Brc1ncccn1
• InChI: InChI=1S/C4H3BrN2/c5-4-6-2-1-3-7-4/h1-3H
• InChIKey: PGFIHORVILKHIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromopyrimidine
• IUPAC Traditional name: pyrimidine, 2-bromo-
• Synonyms: 2-Bromo-1,3-diazine; 2-Bromopyrimidine; 2-Bromopyrimidine; 2-溴嘧啶

Database IDs

• CAS Number: 4595-60-2
• EC Number: 224-993-7
• MDL Number: MFCD00014601
• Beilstein Number: 605945
• PubChem SID: 24854761; 160982094
• PubChem CID: 78345

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1083385
• LogD (pH = 7.4): 1.1083386
• Log P: 1.1083386
• Molar Refractivity: 30.8198 cm^3
• Polarizability: 11.610002 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-57°C; 55-57 °C(lit.); 55-57°C
• Boiling Point: 62-64°C/1.5mm; 62-64°C/1.5mm
• Hydrophobicity(logP): 0.589

Safety Information

• Storage Warning: IRRITANT; Irritant/Store at -20°C
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-36
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: 95%; 98%; 98+%
• Empirical Formula (Hill Notation): C4H3BrN2

DETAILS

Sigma Aldrich - 245844

Application
Undergoes microwave-assisited aminocarbonylation at C-2 with palladium and Mo(CO)6.1
Packaging
1, 5 g in glass bottle