2-phenoxyacetamide

• ChemBase ID: 8004
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: c1ccc(cc1)OCC(=O)N
• Canonical SMILES: NC(=O)COc1ccccc1
• InChI: InChI=1S/C8H9NO2/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
• InChIKey: AOPRXJXHLWYPQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxyacetamide
• IUPAC Traditional name: phenoxyacetamide
• Synonyms: Phenoxyacetamide; 2-Phenoxyacetamide; 2-phenoxyacetamide; Phenoxyacetamide; 苯氧乙酰胺

Database IDs

• CAS Number: 621-88-5
• EC Number: 210-713-0
• MDL Number: MFCD00017140
• Beilstein Number: 1941781
• PubChem SID: 160971311
• PubChem CID: 69314

CALCULATED PROPERTIES

• Acid pKa: 15.559845
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.48661524
• LogD (pH = 7.4): 0.48661524
• Log P: 0.48661524
• Molar Refractivity: 40.428 cm^3
• Polarizability: 15.899525 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-104°C; 101-102°C; 101-103 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; 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%; 99%
• Linear Formula: C6H5OCH2CONH2