1-ethoxy-4-isocyanatobenzene

• ChemBase ID: 151057
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: CCOc1ccc(cc1)N=C=O
• Canonical SMILES: CCOc1ccc(cc1)N=C=O
• InChI: InChI=1S/C9H9NO2/c1-2-12-9-5-3-8(4-6-9)10-7-11/h3-6H,2H2,1H3
• InChIKey: FMYVTFRADSNGDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethoxy-4-isocyanatobenzene
• IUPAC Traditional name: 1-ethoxy-4-isocyanatobenzene
• Synonyms: 4-Ethoxyphenyl isocyanate; 4-乙氧基苯基异氰酸酯

Database IDs

• CAS Number: 32459-62-4
• MDL Number: MFCD00013877
• Beilstein Number: 742647
• PubChem SID: 24867553; 162245216
• PubChem CID: 122887

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: 16.998512 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 230-235 °C(lit.); 235°C
• Flash Point: 105°C(221°F); 106 °C; 222.8 °F
• Density: 1.11 g/mL at 25 °C(lit.); 1.110
• Refractive Index: 1.5360; n20/D 1.536(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2206; UN2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38; 20/22-36/37/38-42
• Safety Statements: 23-26-36/37-45; 7-26-27-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H315-H319-H335-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P285-P305+P351+P338-P302+P352-P321-P405-P501A
• 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%; 99%
• Linear Formula: C2H5OC6H4NCO

DETAILS

Sigma Aldrich - 439967

Packaging
5 mL in glass bottle