methyl 2,4-dichloropyrimidine-5-carboxylate

• ChemBase ID: 53158
• Molecular Formular: C6H4Cl2N2O2
• Molecular Mass: 207.01416
• Monoisotopic Mass: 205.96498274
• SMILES: c1(c(nc(nc1)Cl)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc(nc1Cl)Cl
• InChI: InChI=1S/C6H4Cl2N2O2/c1-12-5(11)3-2-9-6(8)10-4(3)7/h2H,1H3
• InChIKey: FNNAWVXVOHNOFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,4-dichloropyrimidine-5-carboxylate
• IUPAC Traditional name: methyl 2,4-dichloropyrimidine-5-carboxylate
• Synonyms: Methyl 2,4-dichloropyrimidine-5-carboxylate; Methyl 2,4-dichloropyrimidine-5-carboxylate; Methyl 2,4-dichloro-5-pyrimidinecarboxylate; Methyl2,4-DichloropyriMidine-5-carboxylate; 2,4-二氯嘧啶-5-羧酸甲酯

Database IDs

• CAS Number: 3177-20-6
• MDL Number: MFCD09910342
• PubChem SID: 162057921
• PubChem CID: 23156323

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7859846
• LogD (pH = 7.4): 1.7859846
• Log P: 1.7859846
• Molar Refractivity: 46.1123 cm^3
• Polarizability: 17.161987 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-34 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C6H4Cl2N2O2

DETAILS

Sigma Aldrich - 716596

Packaging
1 g in glass bottle