N-(4-hydroxyphenyl)butanamide

• ChemBase ID: 106916
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: CCCC(=O)Nc1ccc(O)cc1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)O
• InChI: InChI=1S/C10H13NO2/c1-2-3-10(13)11-8-4-6-9(12)7-5-8/h4-7,12H,2-3H2,1H3,(H,11,13)
• InChIKey: KESXDDATSRRGAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-hydroxyphenyl)butanamide
• IUPAC Traditional name: N-(4-hydroxyphenyl)butanamide
• Synonyms: N-BUTYRYL-p-AMINOPHENOL; 4′-Hydroxybutyranilide; 4'-羟基丁酰苯胺

Database IDs

• CAS Number: 101-91-7
• EC Number: 202-988-0
• MDL Number: MFCD00020150
• PubChem SID: 162087245; 24874226
• PubChem CID: 66874

CALCULATED PROPERTIES

• Acid pKa: 9.461605
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0524483
• LogD (pH = 7.4): 2.048765
• Log P: 2.0524955
• Molar Refractivity: 52.1298 cm^3
• Polarizability: 19.49287 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-141 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 97%
• Linear Formula: CH3CH2CH2CONHC6H4OH

DETAILS

MP Biomedicals - 05201887

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 521779

Packaging
500 g in glass bottle