2-(isocyanatomethyl)furan

• ChemBase ID: 151553
• Molecular Formular: C6H5NO2
• Molecular Mass: 123.1094
• Monoisotopic Mass: 123.03202841
• SMILES: c1cc(oc1)CN=C=O
• Canonical SMILES: O=C=NCc1ccco1
• InChI: InChI=1S/C6H5NO2/c8-5-7-4-6-2-1-3-9-6/h1-3H,4H2
• InChIKey: UIADMYLYGJYUSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(isocyanatomethyl)furan
• IUPAC Traditional name: 2-(isocyanatomethyl)furan
• Synonyms: Furfuryl isocyanate; 异氰酸糠酯

Database IDs

• CAS Number: 71189-15-6
• MDL Number: MFCD03180268
• PubChem SID: 24880389; 162245706
• PubChem CID: 4223811

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.74210024
• LogD (pH = 7.4): 0.74210024
• Log P: 0.74210024
• Molar Refractivity: 30.3417 cm^3
• Polarizability: 11.426235 Å^3
• Polar Surface Area: 42.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 157-158 °C(lit.)
• Flash Point: 129.2 °F; 54 °C
• Density: 1.148 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4760(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-20/21/22-36/37/38-42
• Safety Statements: 23-26-36/37/39-45
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-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
• RID/ADR: UN 1993 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H5NO2

DETAILS

Sigma Aldrich - 567752

Packaging
1, 5 g in glass bottle