ethyl 4-isocyanatobenzoate

• ChemBase ID: 27618
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: C(=Nc1ccc(C(=O)OCC)cc1)=O
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N=C=O
• InChI: InChI=1S/C10H9NO3/c1-2-14-10(13)8-3-5-9(6-4-8)11-7-12/h3-6H,2H2,1H3
• InChIKey: CFEPCPHKICBCJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-isocyanatobenzoate
• IUPAC Traditional name: ethyl 4-isocyanatobenzoate
• Synonyms: Ethyl 4-isocyanatobenzoate; Ethyl 4-isocyanatobenzoate; 4-Carboethoxyphenyl isocyanate; Ethyl 4-isocyanatobenzoate; 4-(Ethoxycarbonyl)phenyl isocyanate; 4-乙氧羰基苯基异氰酸酯

Database IDs

• CAS Number: 30806-83-8
• EC Number: 250-344-2
• MDL Number: MFCD00002027
• Beilstein Number: 882021
• PubChem SID: 160990925; 24849807
• PubChem CID: 589805

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: 18.930197 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27-29 °C(lit.); 28-32°C
• Boiling Point: 118-119 °C/0.8 mmHg(lit.); 118-119°C/0.8mm
• Flash Point: >110 °C; >110°C(230°F); >230 °F

Safety Information

• Storage Warning: IRRITANT; Moisture Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2811
• 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: 22-26-36/37-45; 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: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: OCNC6H4CO2C2H5

DETAILS

Sigma Aldrich - 159344

Packaging
5, 25 g in glass bottle