4-(pyrimidin-5-yl)benzaldehyde

• ChemBase ID: 66443
• Molecular Formular: C11H8N2O
• Molecular Mass: 184.19402
• Monoisotopic Mass: 184.06366289
• SMILES: C(=O)c1ccc(cc1)c1cncnc1
• Canonical SMILES: O=Cc1ccc(cc1)c1cncnc1
• InChI: InChI=1S/C11H8N2O/c14-7-9-1-3-10(4-2-9)11-5-12-8-13-6-11/h1-8H
• InChIKey: BXNXTOLXLPQMHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrimidin-5-yl)benzaldehyde
• IUPAC Traditional name: 4-(pyrimidin-5-yl)benzaldehyde
• Synonyms: 4-pyrimidin-5-ylbenzaldehyde; 5-(4-Formylphenyl)pyrimidine; 4-(Pyrimidin-5-yl)benzaldehyde; 4-Pyrimidin-5-yl-benzaldehyde; 4-(Pyrimidin-5-yl)benzaldehyde; 5-(4-Formylphenyl)pyrimidine; 4-(嘧啶-5-基)苯甲醛; 4-(5-嘧啶基)苯甲醛

Database IDs

• CAS Number: 198084-12-7
• MDL Number: MFCD02684108
• PubChem SID: 162032181; 24883510
• PubChem CID: 3861212

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4094398
• LogD (pH = 7.4): 1.4094628
• Log P: 1.4094632
• Molar Refractivity: 54.4425 cm^3
• Polarizability: 21.410496 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-149 °C(lit.); 147-148°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C11H8N2O

DETAILS

Sigma Aldrich - 647136

Packaging
1, 5 g in glass bottle