2-isocyanato-2-methylpropane

• ChemBase ID: 89526
• Molecular Formular: C5H9NO
• Molecular Mass: 99.13106
• Monoisotopic Mass: 99.06841391
• SMILES: N(=C=O)C(C)(C)C
• Canonical SMILES: O=C=NC(C)(C)C
• InChI: InChI=1S/C5H9NO/c1-5(2,3)6-4-7/h1-3H3
• InChIKey: MGOLNIXAPIAKFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isocyanato-2-methylpropane
• IUPAC Traditional name: 2-isocyanato-2-methylpropane
• Synonyms: 2-Isocyanato-2-methylpropane; tert-Butyl isocyanate; tert-Butyl isocyanate; 叔丁基异氰酸酯; 异氰酸叔丁酯

Database IDs

• CAS Number: 1609-86-5
• EC Number: 216-544-9
• MDL Number: MFCD00002035
• Beilstein Number: 969479
• PubChem SID: 24848656; 162076406
• PubChem CID: 62412

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0113401
• LogD (pH = 7.4): 1.0113401
• Log P: 1.0113401
• Molar Refractivity: 27.1438 cm^3
• Polarizability: 10.442083 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85-86 °C(lit.); 85-86°C; 85-86°C
• Flash Point: 24.8 °F; -4 °C; -4°C; -4°C(24°F)
• Density: 0.868; 0.868 g/mL at 25 °C(lit.)
• Refractive Index: 1.386; 1.3860; n20/D 1.386(lit.)

Safety Information

• Storage Warning: Moisture Sensitive; Very Toxic/Flammable/Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Flammable (F); Highly toxic (T+)
• UN Number: 2484; UN2484
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1; I
• Risk Statements: 11-14-22-26-34-37-42; 11-22-26-36/37/38-42
• Safety Statements: 16-26-36/37/39-45; 23-26-28-36/37-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H330-H315-H319-H335-H334; H225-H302-H314-H317-H330-H334-H335
• GHS Precautionary statements: P210-P260-P280-P284-P305 + P351 + P338-P310; P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P405-P501A
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2484 6.1/PG 1
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: 97%; 98%
• Linear Formula: (CH3)3CN=C=O

DETAILS

Sigma Aldrich - 144452

Packaging
5, 25, 100 g in glass bottle