ethyl 3-isocyanopropanoate

• ChemBase ID: 145366
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: CCOC(=O)CC[N+]#[C-]
• Canonical SMILES: [C-]#[N+]CCC(=O)OCC
• InChI: InChI=1S/C6H9NO2/c1-3-9-6(8)4-5-7-2/h3-5H2,1H3
• InChIKey: OWGWPQZQJKIGCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-isocyanopropanoate
• IUPAC Traditional name: ethyl 3-isocyanopropanoate
• Synonyms: Ethyl isocyanopropionate; 异氰基丙酸乙酯

Database IDs

• CAS Number: 2920-08-3
• MDL Number: MFCD02664655
• PubChem SID: 162239572; 24877726
• PubChem CID: 2758857

CALCULATED PROPERTIES

• Acid pKa: 16.21724
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.740711
• LogD (pH = 7.4): -1.740711
• Log P: -1.740711
• Molar Refractivity: 41.8133 cm^3
• Polarizability: 12.896548 Å^3
• Polar Surface Area: 30.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 210 °C(lit.)
• Flash Point: 190.4 °F; 88 °C
• Density: 0.999 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.422(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• 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%
• Linear Formula: CN(CH2)2CO2CH2CH3

DETAILS

Sigma Aldrich - 530069

Packaging
5 g in glass bottle