4-[(E)-2-phenylethenyl]pyrimidine

• ChemBase ID: 29829
• Molecular Formular: C12H10N2
• Molecular Mass: 182.2212
• Monoisotopic Mass: 182.08439833
• SMILES: c1nc(ccn1)/C=C/c1ccccc1
• Canonical SMILES: c1ccc(cc1)/C=C/c1ccncn1
• InChI: InChI=1S/C12H10N2/c1-2-4-11(5-3-1)6-7-12-8-9-13-10-14-12/h1-10H/b7-6+
• InChIKey: IQRWJYZHFFPIKP-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(E)-2-phenylethenyl]pyrimidine
• IUPAC Traditional name: 4-[(E)-2-phenylethenyl]pyrimidine
• Synonyms: 4-(Styryl)pyrimidine; 4-(trans-beta-Styryl)pyrimidine; 4-(trans-beta-苯乙烯基)嘧啶

Database IDs

• MDL Number: MFCD00188074
• PubChem SID: 160993136
• PubChem CID: 11252360

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6230476
• LogD (pH = 7.4): 2.6232352
• Log P: 2.6232376
• Molar Refractivity: 57.73 cm^3
• Polarizability: 21.763744 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-71°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95%