ethyl N-carbonylcarbamate

• ChemBase ID: 149678
• Molecular Formular: C4H5NO3
• Molecular Mass: 115.0874
• Monoisotopic Mass: 115.02694303
• SMILES: CCOC(=O)N=C=O
• Canonical SMILES: CCOC(=O)N=C=O
• InChI: InChI=1S/C4H5NO3/c1-2-8-4(7)5-3-6/h2H2,1H3
• InChIKey: VMVZGGPZNHFGKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-carbonylcarbamate
• IUPAC Traditional name: ethyl N-carbonylcarbamate
• Synonyms: Ethoxycarbonyl isocyanate; Ethyl isocyanatoformate; 乙氧羰基异氰酸酯; 乙氧基羰酰异氰酸酯

Database IDs

• CAS Number: 19617-43-7
• MDL Number: MFCD00011719
• PubChem SID: 24858658; 162243841
• PubChem CID: 300166

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.24630848
• LogD (pH = 7.4): 0.24630848
• Log P: 0.24630848
• Molar Refractivity: 24.1796 cm^3
• Polarizability: 9.540892 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 25 °C/10 mmHg(lit.)
• Flash Point: 36 °C; 96.8 °F
• Density: 1.115 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.408(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 3080
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 10-20/21/22-36/37/38
• Safety Statements: 7-16-26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302 + H312 + H332-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3080 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 90%
• Grade: technical grade
• Linear Formula: OCNCO2C2H5

DETAILS

Sigma Aldrich - 308226

Packaging
1, 5 g in glass bottle