2-chloro-4-methylpyrimidine

• ChemBase ID: 18455
• Molecular Formular: C5H5ClN2
• Molecular Mass: 128.5596
• Monoisotopic Mass: 128.01412585
• SMILES: c1(nc(ccn1)C)Cl
• Canonical SMILES: Cc1ccnc(n1)Cl
• InChI: InChI=1S/C5H5ClN2/c1-4-2-3-7-5(6)8-4/h2-3H,1H3
• InChIKey: BHAKRVSCGILCEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methylpyrimidine
• IUPAC Traditional name: 2-chloro-4-methylpyrimidine
• Synonyms: 2-Chloro-4-methylpyrimidine; 2-Chloro-4-methyl-1,3-diazine; 2-Chloro-4-methylpyrimidine; 2-氯-4-甲基嘧啶

Database IDs

• CAS Number: 13036-57-2
• MDL Number: MFCD00054434
• PubChem SID: 160981762
• PubChem CID: 11629607

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0896552
• LogD (pH = 7.4): 1.089656
• Log P: 1.089656
• Molar Refractivity: 32.8124 cm^3
• Polarizability: 12.327346 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Pale Yellow to Beige Solid
• Melting Point: 43-47°C; 45-48°C; 51 - 53 °C; 51-53°C
• Hydrophobicity(logP): 0.938

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: IRRITANT, AVOID SKIN CONTACT; Irritant/Moisture Sensitive/Keep Cold/Store under Nitrogen
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38-43
• Safety Statements: 24-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H317-H335
• GHS Precautionary statements: P280H-P262-P305+P351+P338

Product Information

• Purity: >95%; 95%; 97%; 98%; 99%