methyl 4-acetylbenzoate

• ChemBase ID: 69976
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: C(=O)(c1ccc(cc1)C(=O)C)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C10H10O3/c1-7(11)8-3-5-9(6-4-8)10(12)13-2/h3-6H,1-2H3
• InChIKey: QNTSFZXGLAHYLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-acetylbenzoate
• IUPAC Traditional name: methyl 4-acetylbenzoate
• Synonyms: 4-Acetobenzoic acid methyl ester; Methyl 4-acetylbenzoate; Methyl 4-acetylbenzoate; 4-Acetylbenzoic acid methyl ester; 对乙酰基苯甲酸甲酯; 4-乙酰基苯甲酸甲酯

Database IDs

• CAS Number: 3609-53-8
• MDL Number: MFCD00216474
• PubChem SID: 24878724; 162035701
• PubChem CID: 137990

CALCULATED PROPERTIES

• Acid pKa: 15.74645
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5343703
• LogD (pH = 7.4): 1.5343703
• Log P: 1.5343703
• Molar Refractivity: 48.4861 cm^3
• Polarizability: 18.490513 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-95°C; 93-95°C; 93-96 °C(lit.); 94 - 95°C
• Hydrophobicity(logP): 1.688

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 95+%; 98%; 99%
• Linear Formula: CH3COC6H4CO2CH3

DETAILS

Sigma Aldrich - 544302

Packaging
5, 25 g in glass bottle