N-(4-formylphenyl)acetamide

• ChemBase ID: 85758
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: N(c1ccc(cc1)C=O)C(=O)C
• Canonical SMILES: O=Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C9H9NO2/c1-7(12)10-9-4-2-8(6-11)3-5-9/h2-6H,1H3,(H,10,12)
• InChIKey: SKLUWKYNZNXSLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-formylphenyl)acetamide
• IUPAC Traditional name: P-formylacetanilide
• Synonyms: 4′-Formylacetanilide; 4-Acetamidobenzaldehyde; 4-Acetamidobenzaldehyde; 4'-Formylacetanilide; N-(4-Formylphenyl)acetamide; 4-Acetamidobenzaldehyde; 4-(Acetylamino)benzaldehyde; 4'-Formylacetanilide 98%; 4′-甲酰乙酰苯胺; 对乙酰氨基苯甲醛; 4-乙酰胺基 苯甲醛

Database IDs

• CAS Number: 122-85-0
• EC Number: 204-579-2
• MDL Number: MFCD00003380
• PubChem SID: 24890589; 162072874
• PubChem CID: 73942

CALCULATED PROPERTIES

• Acid pKa: 13.831221
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9234585
• LogD (pH = 7.4): 0.9234584
• Log P: 0.9234585
• Molar Refractivity: 47.505 cm^3
• Polarizability: 17.104351 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-153 °C(lit.); 154-157°C; 154-158°C

Safety Information

• Storage Warning: Air Sensitive; Irritant/Light Sensitive/Air Sensitive/Store under Argon
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Grade: technical grade
• Linear Formula: CH3CONHC6H4CHO

DETAILS

Sigma Aldrich - A1800

Packaging
25 g in poly bottle
5 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. A1800.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.