2,4-dichloropyrimidine

• ChemBase ID: 9385
• Molecular Formular: C4H2Cl2N2
• Molecular Mass: 148.97808
• Monoisotopic Mass: 147.95950343
• SMILES: n1c(nccc1Cl)Cl
• Canonical SMILES: Clc1ccnc(n1)Cl
• InChI: InChI=1S/C4H2Cl2N2/c5-3-1-2-7-4(6)8-3/h1-2H
• InChIKey: BTTNYQZNBZNDOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloropyrimidine
• IUPAC Traditional name: 2,4-dichloropyrimidine
• Synonyms: 2,4-Dichloropyrimidine; 2,4-Dichloropyrimidine; 2-Chloropyrimidin-4-yl Chloride; NSC 20212; NSC 37531; NSC 49119; 2,4-Dichloro-1,3-diazine; 2,4-二氯嘧啶

Database IDs

• CAS Number: 3934-20-1
• EC Number: 223-508-6
• MDL Number: MFCD00006061
• Beilstein Number: 110911
• PubChem SID: 24848616; 24862416; 160972692
• PubChem CID: 77531

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7825075
• LogD (pH = 7.4): 1.7825077
• Log P: 1.7825077
• Molar Refractivity: 34.087 cm^3
• Polarizability: 12.597687 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 55-57°C; 57-61 °C; 57-61 °C(lit.); 57-61°C; 57-62°C; 58-60°C
• Boiling Point: 101 °C/23 mmHg(lit.); 101°C/23mm; 101°C/23mm

Safety Information

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

Product Information

• Purity: ≥96.0% (HPLC); 98%; 98+%
• Grade: purum
• Empirical Formula (Hill Notation): C4H2Cl2N2

DETAILS

Sigma Aldrich - 143847

Application
Building block used in medicinal chemistry synthesis.1,2
Useful building block for Suzuki couplings, alkylation reactions, etc.
Packaging
10, 50 g in glass bottle