5-bromo-2-chloropyrimidine

• ChemBase ID: 11737
• Molecular Formular: C4H2BrClN2
• Molecular Mass: 193.42908
• Monoisotopic Mass: 191.90898775
• SMILES: c1(cnc(nc1)Cl)Br
• Canonical SMILES: Brc1cnc(nc1)Cl
• InChI: InChI=1S/C4H2BrClN2/c5-3-1-7-4(6)8-2-3/h1-2H
• InChIKey: XPGIBDJXEVAVTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloropyrimidine
• IUPAC Traditional name: 5-bromo-2-chloropyrimidine
• Synonyms: 5-Bromo-2-chloropyrimidine; 5-Bromo-2-chloropyrimidine; 5-Bromo-2-chloro-1,3-diazine; 5-Bromo-2-chloropyrimidine 98%; 2-chloro-5-bromopyrimidine; 5-Bromo-2-chloro-pyrimidine; 5-溴-2-氯嘧啶

Database IDs

• CAS Number: 32779-36-5
• EC Number: 000-000-0
• MDL Number: MFCD00483232
• Beilstein Number: 507955
• PubChem SID: 24870737; 160975044; 24881660
• PubChem CID: 606665

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7270384
• LogD (pH = 7.4): 1.7270384
• Log P: 1.7270384
• Molar Refractivity: 35.8437 cm^3
• Polarizability: 13.6332 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-79 °C(lit.); 73-79°C; 74-77 °C; 77 - 79°C; 77-80°C; 78-80°C
• Boiling Point: 95°C/15mm
• Hydrophobicity(logP): 1.265

Safety Information

• Storage Warning: IRRITANT; Irritant/Lachrymatory/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/39; 26-37
• TSCA Listed: false; 否
• 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

Product Information

• Purity: ≥98.0% (HPLC); 95%; 96%; 97%; 98%; 98+%
• Grade: purum
• Empirical Formula (Hill Notation): C4H2BrClN2

DETAILS

Sigma Aldrich - 596949

Packaging
1, 5 g in glass bottle