N-(2-hydroxyethyl)prop-2-enamide

• ChemBase ID: 141077
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: C=CC(=O)NCCO
• Canonical SMILES: OCCNC(=O)C=C
• InChI: InChI=1S/C5H9NO2/c1-2-5(8)6-3-4-7/h2,7H,1,3-4H2,(H,6,8)
• InChIKey: UUORTJUPDJJXST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)prop-2-enamide
• IUPAC Traditional name: N-(2-hydroxyethyl)prop-2-enamide
• Synonyms: HEAA; N-(2-Hydroxyethyl)acrylamide; N-Hydroxyethyl acrylamide; N-(2-羟乙基)丙烯酰胺; N-羟乙基丙烯酰胺

Database IDs

• CAS Number: 7646-67-5
• MDL Number: MFCD11110645
• PubChem SID: 162235312
• PubChem CID: 193628

CALCULATED PROPERTIES

• Acid pKa: 15.397019
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.74044037
• LogD (pH = 7.4): -0.74042153
• Log P: -0.7404213
• Molar Refractivity: 30.3026 cm^3
• Polarizability: 11.556869 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 129-130 °C
• Flash Point: >110 °C; >230 °F
• Density: 1.111 g/mL at 25 °C
• Refractive Index: n20/D 1.505

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Contains: 1,000 ppm monomethyl ether hydroquinone as stabilizer
• Empirical Formula (Hill Notation): C5H9NO2

DETAILS

Sigma Aldrich - 697931

Packaging
100 mL in poly bottle