3-acetylbenzaldehyde

• ChemBase ID: 151980
• Molecular Formular: C9H8O2
• Molecular Mass: 148.15862
• Monoisotopic Mass: 148.0524295
• SMILES: CC(=O)c1cccc(c1)C=O
• Canonical SMILES: O=Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C9H8O2/c1-7(11)9-4-2-3-8(5-9)6-10/h2-6H,1H3
• InChIKey: QVNFUJVNBRCKNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetylbenzaldehyde
• IUPAC Traditional name: 3-acetylbenzaldehyde
• Synonyms: 3-acetylbenzaldehyde; 3-Formylacetophenone; 3-Acetylbenzaldehyde; 间乙酰基苯甲醛; 3-乙酰苯甲醛

Database IDs

• CAS Number: 41908-11-6
• MDL Number: MFCD05865161
• PubChem SID: 162246126; 24880059
• PubChem CID: 643436

CALCULATED PROPERTIES

• Acid pKa: 15.92243
• 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: 15.953578 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-55 °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 - 562904

Packaging
1 g in glass bottle