5-acetyl-2-hydroxybenzoic acid

• ChemBase ID: 84659
• Molecular Formular: C9H8O4
• Molecular Mass: 180.15742
• Monoisotopic Mass: 180.04225874
• SMILES: O=C(c1cc(ccc1O)C(=O)C)O
• Canonical SMILES: CC(=O)c1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C9H8O4/c1-5(10)6-2-3-8(11)7(4-6)9(12)13/h2-4,11H,1H3,(H,12,13)
• InChIKey: NZRDKNBIPVLNHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-2-hydroxybenzoic acid
• IUPAC Traditional name: 5-acetyl-2-hydroxybenzoic acid
• Synonyms: 5-Acetyl-2-hydroxybenzoic acid; 5-Acetylsalicylic acid; 5-Acetylsalicylic acid; 5-acetyl-2-hydroxybenzoic acid; 5-乙酰基水杨酸

Database IDs

• CAS Number: 13110-96-8
• EC Number: 236-037-6
• MDL Number: MFCD00013978
• Beilstein Number: 2096968
• PubChem SID: 162071775
• PubChem CID: 83151

CALCULATED PROPERTIES

• Acid pKa: 2.6165595
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2606252
• LogD (pH = 7.4): -1.9711314
• Log P: 1.5349109
• Molar Refractivity: 45.6979 cm^3
• Polarizability: 17.064941 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214-216°C
• Flash Point: 250°C(482°F)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%