2-chloro-5-pentylpyrimidine

• ChemBase ID: 296535
• Molecular Formular: C9H13ClN2
• Molecular Mass: 184.66592
• Monoisotopic Mass: 184.07672611
• SMILES: CCCCCc1cnc(nc1)Cl
• Canonical SMILES: CCCCCc1cnc(nc1)Cl
• InChI: InChI=1S/C9H13ClN2/c1-2-3-4-5-8-6-11-9(10)12-7-8/h6-7H,2-5H2,1H3
• InChIKey: WMARUIMXVALOMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-pentylpyrimidine
• IUPAC Traditional name: 2-chloro-5-pentylpyrimidine
• Synonyms: 2-Chloro-5-n-pentylpyrimidine; 2-氯-5-正戊嘧啶

Database IDs

• CAS Number: 154466-62-3
• MDL Number: MFCD04038093
• PubChem SID: 180682066
• PubChem CID: 16756526

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2499819
• LogD (pH = 7.4): 3.2499819
• Log P: 3.2499819
• Molar Refractivity: 51.6661 cm^3
• Polarizability: 19.662617 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 124°C/3mm
• Flash Point: 97°C(207°F)
• Density: 1.085
• Refractive Index: 1.504

Safety Information

• 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: 98%