4,6-dichloro-5-methylpyrimidine

• ChemBase ID: 22445
• Molecular Formular: C5H4Cl2N2
• Molecular Mass: 163.00466
• Monoisotopic Mass: 161.9751535
• SMILES: c1nc(c(c(n1)Cl)C)Cl
• Canonical SMILES: Clc1ncnc(c1C)Cl
• InChI: InChI=1S/C5H4Cl2N2/c1-3-4(6)8-2-9-5(3)7/h2H,1H3
• InChIKey: NUEYDUKUIXVKNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-5-methylpyrimidine
• IUPAC Traditional name: 4,6-dichloro-5-methylpyrimidine
• Synonyms: 4,6-Dichloro-5-methyl-pyrimidine; 4,6-Dichloro-5-methyl-1,3-diazine; 4,6-Dichloro-5-methylpyrimidine; 4,6-Dichloro-5-methylpyrimidine; 4,6-二氯-5-甲基嘧啶

Database IDs

• CAS Number: 4316-97-6
• MDL Number: MFCD01646112
• PubChem SID: 24881584; 160985752
• PubChem CID: 818860

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2116005
• LogD (pH = 7.4): 2.2116005
• Log P: 2.2116005
• Molar Refractivity: 39.4957 cm^3
• Polarizability: 14.282524 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 55-57°C; 56-57°C; 56-60 °C(lit.); 56-60°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: CORROSIVE; Corrosive/Lachrymatory
• 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: 26-36/37/39-45
• TSCA Listed: false; 否
• 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%; 95+%; 97%
• Empirical Formula (Hill Notation): C5H4Cl2N2

DETAILS

Sigma Aldrich - 595446

Packaging
1, 5 g in glass bottle