4-phenylpyrimidine

• ChemBase ID: 110860
• Molecular Formular: C10H8N2
• Molecular Mass: 156.18392
• Monoisotopic Mass: 156.06874827
• SMILES: c1ccc(cc1)c1ncncc1
• Canonical SMILES: c1ccc(cc1)c1ccncn1
• InChI: InChI=1S/C10H8N2/c1-2-4-9(5-3-1)10-6-7-11-8-12-10/h1-8H
• InChIKey: MKLQPIYLZMLAER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylpyrimidine
• IUPAC Traditional name: pyrimidine, 4-phenyl-
• Synonyms: 4-PHENYLPYRIMIDINE; 4-Phenylpyrimidine; 4-苯基嘧啶

Database IDs

• CAS Number: 3438-48-0
• EC Number: 222-345-8
• MDL Number: MFCD00006111
• PubChem SID: 24898405; 162096011
• PubChem CID: 18923

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0826385
• LogD (pH = 7.4): 2.082809
• Log P: 2.082811
• Molar Refractivity: 47.4865 cm^3
• Polarizability: 19.578634 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-58 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• RTECS: UV9640000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C10H8N2

DETAILS

MP Biomedicals - 05216649

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P33801

Packaging
1 g in glass bottle