N-[4-(hydroxymethyl)phenyl]acetamide

• ChemBase ID: 7880
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: c1c(ccc(c1)CO)NC(=O)C
• Canonical SMILES: OCc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C9H11NO2/c1-7(12)10-9-4-2-8(6-11)3-5-9/h2-5,11H,6H2,1H3,(H,10,12)
• InChIKey: XEYORFKUJZEQCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(hydroxymethyl)phenyl]acetamide
• IUPAC Traditional name: N-[4-(hydroxymethyl)phenyl]acetamide
• Synonyms: N-[4-(Hydroxymethyl)phenyl]acetamide; 4-Acetamidobenzyl alcohol; 4-Acetamidobenzyl alcohol; N-[4-(hydroxymethyl)phenyl]acetamide

Database IDs

• CAS Number: 16375-88-5
• MDL Number: MFCD00016868
• PubChem SID: 160971187
• PubChem CID: 152141

CALCULATED PROPERTIES

• Polarizability: 17.663414 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.261125
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.4436064
• LogD (pH = 7.4): 0.44360635
• Log P: 0.4436064
• Molar Refractivity: 47.7369 cm^3

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C; 118-120°C; 120-122°C
• Boiling Point: 120-122°C
• Hydrophobicity(logP): 0.123

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 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: 95%; 97%