butyl 2-isocyanatoacetate

• ChemBase ID: 87187
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: O(C(=O)CN=C=O)CCCC
• Canonical SMILES: CCCCOC(=O)CN=C=O
• InChI: InChI=1S/C7H11NO3/c1-2-3-4-11-7(10)5-8-6-9/h2-5H2,1H3
• InChIKey: RMZSOGJUEUFCBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 2-isocyanatoacetate
• IUPAC Traditional name: butyl 2-isocyanatoacetate
• Synonyms: n-Butyl isocyanatoacetate 98%; Butyl isocyanatoacetate; N-BUTYL ISOCYANATOACETATE; Isocyanatoacetic acid n-butyl ester; n-Butyl isocyanatoacetate; 正丁基异氰酸乙酸酯; 异氰酸酯乙酸正丁酯

Database IDs

• CAS Number: 17046-22-9
• EC Number: 241-114-2
• MDL Number: MFCD00041743
• PubChem SID: 24871853; 162074303
• PubChem CID: 86921

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.90515685
• LogD (pH = 7.4): 0.90515685
• Log P: 0.90515685
• Molar Refractivity: 38.0655 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

• Apperance: Liquid
• Boiling Point: 213 °C(lit.); 213°C
• Flash Point: 210.2 °F; 98°C(208°F); 99 °C
• Density: 1.06 g/mL at 25 °C(lit.); 1.060
• Refractive Index: n20/D 1.43(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1693; UN2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; III
• Risk Statements: 20/21/22-36/37/38; 20-36/37/38-42
• Safety Statements: 23-26-36; 23-26-36/37-45
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H315-H319-H335-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; 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
• RID/ADR: UN 1693 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: OCNCH2CO2(CH2)3CH3

DETAILS

MP Biomedicals - 05213185

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 482889

Packaging
5, 25 mL in glass bottle