methyl 5-acetyl-2-hydroxybenzoate

• ChemBase ID: 79604
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: O(C(=O)c1c(ccc(c1)C(=O)C)O)C
• Canonical SMILES: COC(=O)c1cc(ccc1O)C(=O)C
• InChI: InChI=1S/C10H10O4/c1-6(11)7-3-4-9(12)8(5-7)10(13)14-2/h3-5,12H,1-2H3
• InChIKey: XLSMGNNWSRNTIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-acetyl-2-hydroxybenzoate
• IUPAC Traditional name: methyl 5-acetyl-2-hydroxybenzoate
• Synonyms: 5-Acetylsalicylic acid methyl ester; Methyl 5-acetylsalicylate; Methyl 5-acetyl-2-hydroxybenzoate; 5-Acetyl-2-hydroxy-benzoic Acid Methyl Ester; Methyl 2-Hydroxy-5-acetylbenzoate; Methyl 3-Acetyl-6-hydroxybenzoate; Methyl 5-Acetyl-2-hydroxybenzoate; NSC 67867; 5-Acetylsalicylic Acid Methyl Ester; Methyl 5-acetylsalicylate; 5-乙酰水杨酸甲酯

Database IDs

• CAS Number: 16475-90-4
• EC Number: 240-532-2
• MDL Number: MFCD00040924
• Beilstein Number: 2643824
• PubChem SID: 24864323; 162044367
• PubChem CID: 85444

CALCULATED PROPERTIES

• Acid pKa: 8.035632
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8795527
• LogD (pH = 7.4): 1.7912854
• Log P: 1.880805
• Molar Refractivity: 50.467 cm^3
• Polarizability: 19.13171 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-WHite Solid
• Melting Point: 49-53°C; 58-62°C; 62-64 °C(lit.)

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Linear Formula: CH3COC6H3-2-(OH)CO2CH3

DETAILS

Sigma Aldrich - 390208

Packaging
25 g in poly bottle
5 g in glass bottle