2,4,6-trichloro-5-methylpyrimidine

• ChemBase ID: 67775
• Molecular Formular: C5H3Cl3N2
• Molecular Mass: 197.44972
• Monoisotopic Mass: 195.93618115
• SMILES: c1(nc(c(c(n1)Cl)C)Cl)Cl
• Canonical SMILES: Clc1nc(Cl)c(c(n1)Cl)C
• InChI: InChI=1S/C5H3Cl3N2/c1-2-3(6)9-5(8)10-4(2)7/h1H3
• InChIKey: VTSWSQGDJQFXHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trichloro-5-methylpyrimidine
• IUPAC Traditional name: 2,4,6-trichloro-5-methylpyrimidine
• Synonyms: 2,4,6-Trichloro-5-methylpyrimidine; 2,4,6-Trichloro-5-methylpyrimidine; 5-Methyl-2,4,6-trichloropyrimidine; 2,4,6-三氯-5-甲基嘧啶

Database IDs

• CAS Number: 1780-36-5
• MDL Number: MFCD00233525
• PubChem SID: 162033510; 24885464
• PubChem CID: 232789

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1201508
• LogD (pH = 7.4): 3.1201508
• Log P: 3.1201508
• Molar Refractivity: 44.9943 cm^3
• Polarizability: 16.374105 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-69 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: 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+%; 97%; 98%
• Empirical Formula (Hill Notation): C5H3Cl3N2

DETAILS

Sigma Aldrich - 679054

Packaging
1 g in glass bottle