2,5-dichloropyrimidine

• ChemBase ID: 29839
• Molecular Formular: C4H2Cl2N2
• Molecular Mass: 148.97808
• Monoisotopic Mass: 147.95950343
• SMILES: c1c(cnc(n1)Cl)Cl
• Canonical SMILES: Clc1ncc(cn1)Cl
• InChI: InChI=1S/C4H2Cl2N2/c5-3-1-7-4(6)8-2-3/h1-2H
• InChIKey: CEJAHXLRNZJPQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloropyrimidine
• IUPAC Traditional name: 2,5-dichloropyrimidine
• Synonyms: 2,5-Dichloropyrimidine; 2,5-Dichloro-1,3-diazine; 2,5-Dichloropyrimidine; 2,5-二氯嘧啶

Database IDs

• CAS Number: 22536-67-0
• MDL Number: MFCD00673131
• PubChem SID: 160993146
• PubChem CID: 590641

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5623305
• LogD (pH = 7.4): 1.5623305
• Log P: 1.5623305
• Molar Refractivity: 33.0257 cm^3
• Polarizability: 12.558553 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-55 °C; 48-55°C; 56 - 57°C
• Flash Point: 107 °C; 107.2°C; 224.6 °F
• Hydrophobicity(logP): 1.166

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT, LACHRYMATOR, AVOID SKIN CONTACT
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-41-50
• Safety Statements: 26-39-61
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318-H400
• GHS Precautionary statements: P273-P280-P305 + P351 + P338
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C4H2Cl2N2

DETAILS

Sigma Aldrich - 720917

Packaging
1 g in glass bottle