N-(4-butoxyphenyl)acetamide

• ChemBase ID: 83192
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: N(c1ccc(cc1)OCCCC)C(=O)C
• Canonical SMILES: CCCCOc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C12H17NO2/c1-3-4-9-15-12-7-5-11(6-8-12)13-10(2)14/h5-8H,3-4,9H2,1-2H3,(H,13,14)
• InChIKey: JYMFGHFNWSMPBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-butoxyphenyl)acetamide
• IUPAC Traditional name: N-(4-butoxyphenyl)acetamide
• Synonyms: N-(4-butoxyphenyl)acetamide; 4-Butoxyacetanilide; 4-丁氧基乙酰苯胺

Database IDs

• CAS Number: 23563-26-0
• EC Number: 245-739-1
• MDL Number: MFCD00027197
• PubChem SID: 162070311; 24882884
• PubChem CID: 90165

CALCULATED PROPERTIES

• Acid pKa: 14.978054
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.377184
• LogD (pH = 7.4): 2.377184
• Log P: 2.377184
• Molar Refractivity: 61.2578 cm^3
• Polarizability: 23.246536 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-114 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C12H17NO2

DETAILS

Sigma Aldrich - 637688

Packaging
1 g in glass bottle