2-phenylpyrimidine-5-carbaldehyde

• ChemBase ID: 30806
• Molecular Formular: C11H8N2O
• Molecular Mass: 184.19402
• Monoisotopic Mass: 184.06366289
• SMILES: c1(ncc(cn1)C=O)c1ccccc1
• Canonical SMILES: O=Cc1cnc(nc1)c1ccccc1
• InChI: InChI=1S/C11H8N2O/c14-8-9-6-12-11(13-7-9)10-4-2-1-3-5-10/h1-8H
• InChIKey: AUTGLFSBJLERMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylpyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2-phenylpyrimidine-5-carbaldehyde
• Synonyms: 2-Phenylpyrimidine-5-carboxaldehyde 97%; 2-phenylpyrimidine-5-carbaldehyde; 2-Phenyl-5-pyrimidinecarboxaldehye; 2-Phenyl-pyrimidine-5-carbaldehyde

Database IDs

• CAS Number: 130161-46-5
• MDL Number: MFCD03085924
• PubChem SID: 160994113
• PubChem CID: 820135

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1058226
• LogD (pH = 7.4): 2.1058276
• Log P: 2.1058276
• Molar Refractivity: 64.7174 cm^3
• Polarizability: 20.72002 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C; 132.5-134°C
• Hydrophobicity(logP): 1.753

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%