1-ethoxy-2-(isocyanatomethyl)benzene

• ChemBase ID: 144664
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: CCOc1ccccc1CN=C=O
• Canonical SMILES: CCOc1ccccc1CN=C=O
• InChI: InChI=1S/C10H11NO2/c1-2-13-10-6-4-3-5-9(10)7-11-8-12/h3-6H,2,7H2,1H3
• InChIKey: OSZCTNHVFQDBBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethoxy-2-(isocyanatomethyl)benzene
• IUPAC Traditional name: 1-ethoxy-2-(isocyanatomethyl)benzene
• Synonyms: 1-Ethoxy-2-(isocyanatomethyl)benzene; 2-Ethoxybenzyl isocyanate; 1-乙氧基-2-(异氰酸基甲基)苯; 2-乙氧基苄基异氰酸酯

Database IDs

• CAS Number: 93489-09-9
• MDL Number: MFCD03427183
• PubChem SID: 24879183; 162238876
• PubChem CID: 4638356

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8809903
• LogD (pH = 7.4): 1.8809903
• Log P: 1.8809903
• Molar Refractivity: 49.1626 cm^3
• Polarizability: 18.859575 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 259 °C(lit.)
• Flash Point: 102 °C; 215.6 °F
• Density: 1.059 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5185(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-42/43
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H317-H319-H332-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

Product Information

• Linear Formula: CH3CH2OC6H4CH2NCO

DETAILS

Sigma Aldrich - 557080

Caution
Refrigerate
Packaging
1 g in glass bottle