ethyl 3-isocyanatobenzoate

• ChemBase ID: 35541
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: C(=Nc1cc(C(=O)OCC)ccc1)=O
• Canonical SMILES: CCOC(=O)c1cccc(c1)N=C=O
• InChI: InChI=1S/C10H9NO3/c1-2-14-10(13)8-4-3-5-9(6-8)11-7-12/h3-6H,2H2,1H3
• InChIKey: UPXGGIRFDZENRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-isocyanatobenzoate
• IUPAC Traditional name: ethyl 3-isocyanatobenzoate
• Synonyms: Ethyl 3-isocyanatobenzoate; 3-CARBETHOXYPHENYL ISOCYANATE; Ethyl 3-isocyanatobenzoate; 3-Carboethoxyphenyl isocyanate; Ethyl 3-isocyanatobenzoate; 3-(Ethoxycarbonyl)phenyl isocyanate; 3-(乙氧基羰基)苯异氰酸酯

Database IDs

• CAS Number: 67531-68-4
• EC Number: 000-000-0
• MDL Number: MFCD00013865
• Beilstein Number: 7636626
• PubChem SID: 160998848; 24867557
• PubChem CID: 589806

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2430863
• LogD (pH = 7.4): 2.2430863
• Log P: 2.2430863
• Molar Refractivity: 51.9039 cm^3
• Polarizability: 18.93007 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 213 °C(lit.); 213°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.154; 1.154 g/mL at 25 °C(lit.)
• Refractive Index: 1.5310; n20/D 1.531(lit.)

Safety Information

• Storage Warning: IRRITANT; 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; 26-27-37/39
• TSCA Listed: false; 否
• 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: P260-P280H-P305+P351+P338-P309-P310; 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

Product Information

• Purity: 97%
• Linear Formula: OCNC6H4CO2C2H5

DETAILS

MP Biomedicals - 05222657

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 440000

Packaging
5 g in glass bottle