1-ethoxy-3-isocyanatobenzene

• ChemBase ID: 141740
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: CCOc1cccc(c1)N=C=O
• Canonical SMILES: CCOc1cccc(c1)N=C=O
• InChI: InChI=1S/C9H9NO2/c1-2-12-9-5-3-4-8(6-9)10-7-11/h3-6H,2H2,1H3
• InChIKey: FWRKFZVKSIEEEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethoxy-3-isocyanatobenzene
• IUPAC Traditional name: 1-ethoxy-3-isocyanatobenzene
• Synonyms: 3-Ethoxyphenyl isocyanate; 3-乙氧基苯基异氰酸酯

Database IDs

• CAS Number: 55792-32-0
• MDL Number: MFCD05664222
• PubChem SID: 24879602; 162235974
• PubChem CID: 13904851

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.081938
• LogD (pH = 7.4): 2.081938
• Log P: 2.0819383
• Molar Refractivity: 46.3418 cm^3
• Polarizability: 16.999393 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 212-213 °C(lit.)
• Flash Point: 206.6 °F; 97 °C
• Density: 1.107 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5330(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38-42
• Safety Statements: 23-26-36-45
• 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
• RID/ADR: UN 2206 6.1/PG 3

Product Information

• Purity: 97%
• Linear Formula: C2H5OC6H4NCO

DETAILS

Sigma Aldrich - 557013

Packaging
1, 5 g in glass bottle