2-chloro-5-propylpyrimidine

• ChemBase ID: 73937
• Molecular Formular: C7H9ClN2
• Molecular Mass: 156.61276
• Monoisotopic Mass: 156.04542598
• SMILES: n1c(ncc(c1)CCC)Cl
• Canonical SMILES: CCCc1cnc(nc1)Cl
• InChI: InChI=1S/C7H9ClN2/c1-2-3-6-4-9-7(8)10-5-6/h4-5H,2-3H2,1H3
• InChIKey: WVPHBBSAPVBUGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-propylpyrimidine
• IUPAC Traditional name: 2-chloro-5-propylpyrimidine
• Synonyms: 2-Chloro-5-n-propylpyrimidine; 2-Chloro-5-propylpyrimidine; 2-氯-5-正丙基嘧啶

Database IDs

• CAS Number: 219555-98-3
• MDL Number: MFCD00799403
• PubChem SID: 162038856
• PubChem CID: 2735784

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3608444
• LogD (pH = 7.4): 2.3608446
• Log P: 2.3608446
• Molar Refractivity: 42.4641 cm^3
• Polarizability: 15.988824 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100°C/3mm; 100°C/3mm
• Density: 1.142
• Refractive Index: 1.514

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 97%; 98%