5-acetyl-2-hydroxybenzamide

• ChemBase ID: 75115
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: O=C(c1c(ccc(c1)C(=O)C)O)N
• Canonical SMILES: CC(=O)c1ccc(c(c1)C(=O)N)O
• InChI: InChI=1S/C9H9NO3/c1-5(11)6-2-3-8(12)7(4-6)9(10)13/h2-4,12H,1H3,(H2,10,13)
• InChIKey: LWAQTCWTCCNHJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-2-hydroxybenzamide
• IUPAC Traditional name: benzamide, 5-acetyl-2-hydroxy-
• Synonyms: 5-Acetylsalicylamide; 5-Acetyl-2-hydroxybenzamide; 5-Acetylsalicylamide; 5-acetyl-2-hydroxybenzamide; 5-乙酰基-2-羟基苯甲酰胺; 5-乙酰基水杨酰胺

Database IDs

• CAS Number: 40187-51-7
• EC Number: 254-830-5
• MDL Number: MFCD00049222
• PubChem SID: 162040033; 24861425
• PubChem CID: 198212

CALCULATED PROPERTIES

• Acid pKa: 6.524835
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.68910766
• LogD (pH = 7.4): -0.1759078
• Log P: 0.72796834
• Molar Refractivity: 47.5201 cm^3
• Polarizability: 17.544563 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-222 °C(lit.); 220-222°C

Safety Information

• RTECS: CU8702280
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P280-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: 97%; 98%
• Linear Formula: CH3COC6H3(OH)CONH2

DETAILS

Sigma Aldrich - 346675

Packaging
25 g in glass bottle