ethyl 4-isocyanatobutanoate

• ChemBase ID: 145974
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: CCOC(=O)CCCN=C=O
• Canonical SMILES: CCOC(=O)CCCN=C=O
• InChI: InChI=1S/C7H11NO3/c1-2-11-7(10)4-3-5-8-6-9/h2-5H2,1H3
• InChIKey: GVDRIEURYWMQNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-isocyanatobutanoate
• IUPAC Traditional name: ethyl 4-isocyanatobutanoate
• Synonyms: Ethyl 4-isocyanatobutyrate; 4-异氰酸基丁酸乙酯

Database IDs

• CAS Number: 106508-62-7
• MDL Number: MFCD01863579
• PubChem SID: 24872988; 162240174
• PubChem CID: 3445674

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.46373972
• LogD (pH = 7.4): 0.46373972
• Log P: 0.46373972
• Molar Refractivity: 38.3949 cm^3
• Polarizability: 14.967497 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 214 °C(lit.)
• Flash Point: 104 °C; 219.2 °F
• Density: 1.065 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.434(lit.)

Safety Information

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

• Purity: 97%
• Linear Formula: OCN(CH2)3CO2C2H5

DETAILS

Sigma Aldrich - 495603

Packaging
1 g in glass bottle