2-acetylbenzaldehyde

• ChemBase ID: 151981
• Molecular Formular: C9H8O2
• Molecular Mass: 148.15862
• Monoisotopic Mass: 148.0524295
• SMILES: CC(=O)c1ccccc1C=O
• Canonical SMILES: O=Cc1ccccc1C(=O)C
• InChI: InChI=1S/C9H8O2/c1-7(11)9-5-3-2-4-8(9)6-10/h2-6H,1H3
• InChIKey: VDEAMZDXUCYOQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetylbenzaldehyde
• IUPAC Traditional name: 2-acetylbenzaldehyde
• Synonyms: 2-Formylacetophenone; 2-Acetylbenzaldehyde; 邻乙酰基苯甲醛; 2-乙酰苯甲醛

Database IDs

• CAS Number: 24257-93-0
• MDL Number: MFCD05865162
• PubChem SID: 162246127; 24880060
• PubChem CID: 152671

CALCULATED PROPERTIES

• Acid pKa: 15.545819
• 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: 15.955795 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-43 °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: 95%
• Linear Formula: CH3C(O)C6H4CHO

DETAILS

Sigma Aldrich - 562912

Packaging
1 g in glass bottle