4-acetylbenzaldehyde

• ChemBase ID: 147882
• Molecular Formular: C9H8O2
• Molecular Mass: 148.15862
• Monoisotopic Mass: 148.0524295
• SMILES: CC(=O)c1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C9H8O2/c1-7(11)9-4-2-8(6-10)3-5-9/h2-6H,1H3
• InChIKey: KTFKRVMXIVSARW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetylbenzaldehyde
• IUPAC Traditional name: 4-acetylbenzaldehyde
• Synonyms: 4-Formylacetophenone; 4-Acetylbenzaldehyde; 对乙酰基苯甲醛; 4-乙酰苯甲醛

Database IDs

• CAS Number: 3457-45-2
• MDL Number: MFCD02093689
• PubChem SID: 24873881; 162242063
• PubChem CID: 5009465

CALCULATED PROPERTIES

• Acid pKa: 15.85008
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2433957
• LogD (pH = 7.4): 1.2433957
• Log P: 1.2433957
• Molar Refractivity: 43.0448 cm^3
• Polarizability: 15.953984 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-36 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH3COC6H4CHO

DETAILS

Sigma Aldrich - 516333

Packaging
1, 5 g in glass bottle