prop-2-en-1-yl carbamate

• ChemBase ID: 144223
• Molecular Formular: C4H7NO2
• Molecular Mass: 101.10388
• Monoisotopic Mass: 101.04767847
• SMILES: C=CCOC(=O)N
• Canonical SMILES: NC(=O)OCC=C
• InChI: InChI=1S/C4H7NO2/c1-2-3-7-4(5)6/h2H,1,3H2,(H2,5,6)
• InChIKey: OCAAZRFBJBEVPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl carbamate
• IUPAC Traditional name: prop-2-en-1-yl carbamate
• Synonyms: Allyl carbamate

Database IDs

• CAS Number: 2114-11-6
• EC Number: 218-309-6
• MDL Number: MFCD00025468
• PubChem SID: 162238439
• PubChem CID: 16454

CALCULATED PROPERTIES

• Acid pKa: 15.508695
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.32025263
• LogD (pH = 7.4): 0.32025263
• Log P: 0.32025263
• Molar Refractivity: 25.2522 cm^3
• Polarizability: 9.799704 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 100 °C; 212 °F
• Density: 1.077 g/mL at 25 °C
• Refractive Index: n20/D 1.454

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-41-50
• Safety Statements: 26-39-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319-H400
• GHS Precautionary statements: P273-P305 + P351 + P338
• Storage Temperature: -20°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C4H7NO2

DETAILS

Sigma Aldrich - 736686

Packaging
1 g in glass bottle