N-(2-hydroxy-4-methylphenyl)acetamide

• ChemBase ID: 34609
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: c1c(cc(c(c1)NC(=O)C)O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1O)C
• InChI: InChI=1S/C9H11NO2/c1-6-3-4-8(9(12)5-6)10-7(2)11/h3-5,12H,1-2H3,(H,10,11)
• InChIKey: HTVPAACTHAQQAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxy-4-methylphenyl)acetamide
• IUPAC Traditional name: N-(2-hydroxy-4-methylphenyl)acetamide
• Synonyms: N-(2-Hydroxy-4-methylphenyl)acetamide; 2′-Hydroxy-p-acetotoluidide; 2′-羟基-对乙酰苯胺

Database IDs

• CAS Number: 13429-10-2
• MDL Number: MFCD00012061
• PubChem SID: 160997916
• PubChem CID: 83437

CALCULATED PROPERTIES

• Acid pKa: 8.890632
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4206368
• LogD (pH = 7.4): 1.407091
• Log P: 1.4208122
• Molar Refractivity: 47.9431 cm^3
• Polarizability: 17.579395 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C; 170-172 °C(lit.)
• Hydrophobicity(logP): 1.223

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Linear Formula: CH3CONHC6H3(OH)CH3