1-ethoxy-2-isocyanatobenzene

• ChemBase ID: 35543
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: C(=Nc1c(OCC)cccc1)=O
• Canonical SMILES: CCOc1ccccc1N=C=O
• InChI: InChI=1S/C9H9NO2/c1-2-12-9-6-4-3-5-8(9)10-7-11/h3-6H,2H2,1H3
• InChIKey: BUIQXUQLYZPMLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethoxy-2-isocyanatobenzene
• IUPAC Traditional name: 1-ethoxy-2-isocyanatobenzene
• Synonyms: 1-Ethoxy-2-isocyanatobenzene; 2-Ethoxyphenyl isocyanate; 2-Ethoxyphenyl isocyanate; 2-乙氧基苯基异氰酸酯

Database IDs

• CAS Number: 5395-71-1
• MDL Number: MFCD00002007
• Beilstein Number: 1102956
• PubChem SID: 160998850; 24855202
• PubChem CID: 79374

CALCULATED PROPERTIES

• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.081938
• LogD (pH = 7.4): 2.0819383
• Log P: 2.0819383
• Molar Refractivity: 46.3418 cm^3
• Polarizability: 17.001581 Å^3

PROPERTIES

Physical Property

• Boiling Point: 119-120°C/20mm; 119-120°C/20mm; 119-121 °C/22 mmHg(lit.)
• Flash Point: 102 °C; 102°C(215°F); 215.6 °F
• Density: 1.105; 1.105 g/mL at 25 °C(lit.)
• Refractive Index: 1.5270; n20/D 1.527(lit.); n20/D 1.5270(lit.)

Safety Information

• Storage Warning: IRRITANT; Moisture Sensitive; Toxic/Corrosive/Lachrymatory/Moisture Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38-42; 20/22-36/37/38-42
• Safety Statements: 23-26-36/37-45; 26-36
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H334-H335; H331-H302-H315-H319-H335-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311; 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

Product Information

• Purity: 97%; 98%
• Linear Formula: C2H5OC6H4NCO

DETAILS

Sigma Aldrich - 252344

Packaging
5 g in glass bottle