2,4-dichloropyrimidine-5-carbonyl chloride

• ChemBase ID: 29926
• Molecular Formular: C5HCl3N2O
• Molecular Mass: 211.43324
• Monoisotopic Mass: 209.9154457
• SMILES: C(=O)(c1c(nc(nc1)Cl)Cl)Cl
• Canonical SMILES: Clc1ncc(c(n1)Cl)C(=O)Cl
• InChI: InChI=1S/C5HCl3N2O/c6-3-2(4(7)11)1-9-5(8)10-3/h1H
• InChIKey: DZTIFMWYYHCREC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloropyrimidine-5-carbonyl chloride
• IUPAC Traditional name: 2,4-dichloropyrimidine-5-carbonyl chloride
• Synonyms: 2,4-Dichloro-pyrimidine-5-carbonyl chloride; 2,4-Dichloropyrimidine-5-carbonyl chloride; 2,4-Dichloropyrimidine-5-carbonyl chloride; 5-(Chlorocarbonyl)-2,4-dichloropyrimidine; 2,4-Dichloro-5-pyrimidinecarbonyl chloride

Database IDs

• CAS Number: 2972-52-3
• MDL Number: MFCD09742432
• PubChem SID: 160993233
• PubChem CID: 13784112

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9734203
• LogD (pH = 7.4): 1.9734203
• Log P: 1.9734203
• Molar Refractivity: 45.2017 cm^3
• Polarizability: 16.559912 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 67-70°C/0.1mm
• Flash Point: 199.4 °F; 93 °C; 93.3°C
• Density: 1.645; 1.645 g/mL at 25 °C
• Refractive Index: 1.586; n20/D 1.586
• Partition Coefficient: 2.06
• Hydrophobicity(logP): 0.59

Safety Information

• Storage Warning: Corrosive/Harmful/Moisture Sensitive/Store under Argon/Store at -20°C; IRRITANT, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 20/21/22-34
• Safety Statements: 6-7/9-24/25-26-36/37/39-51
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H332
• GHS Precautionary statements: P280-P305 + P351 + P338-P310

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C5HCl3N2O

DETAILS

Sigma Aldrich - 728772

Packaging
500 mg in glass bottle