2,4-dichloro-5-methylpyrimidine

• ChemBase ID: 9006
• Molecular Formular: C5H4Cl2N2
• Molecular Mass: 163.00466
• Monoisotopic Mass: 161.9751535
• SMILES: c1(ncc(c(n1)Cl)C)Cl
• Canonical SMILES: Clc1ncc(c(n1)Cl)C
• InChI: InChI=1S/C5H4Cl2N2/c1-3-2-8-5(7)9-4(3)6/h2H,1H3
• InChIKey: DQXNTSXKIUZJJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-methylpyrimidine
• IUPAC Traditional name: 2,4-dichloro-5-methylpyrimidine
• Synonyms: 2,4-Dichloro-5-methylpyrimidine; 5-Methyl-2,4-dichloropyrimidine; NSC 37532; 2,4-Dichloro-5-methylpyrimidine; 2,4-二氯-5-甲基嘧啶

Database IDs

• CAS Number: 1780-31-0
• EC Number: 217-227-8
• MDL Number: MFCD00023197
• PubChem SID: 24894037; 160972313
• PubChem CID: 74508

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.295929
• LogD (pH = 7.4): 2.295929
• Log P: 2.295929
• Molar Refractivity: 39.1282 cm^3
• Polarizability: 14.336943 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White to Off White Low Melting Solid
• Melting Point: 26 - 28°C; 26-28 °C(lit.); 26-28°C; 26-28°C
• Boiling Point: 108-109 °C/11 mmHg(lit.); 108-109°C/11mm; 108-109°C/11mm; 65-70°C/0.02mmHg
• Flash Point: 113 °C; 113°C; 113°C(235°F); 235.4 °F
• Density: 1.39; 1.39 g/mL at 25 °C(lit.); 1.390
• Hydrophobicity(logP): 1.665

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon/Keep Cold; LACHRYMATOR, CORROSIVE, AVOID SKIN CONTACT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60; 26-36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C5H4Cl2N2

DETAILS

Sigma Aldrich - D66182

Packaging
1, 5 g in glass bottle