2-isocyanatopropane

• ChemBase ID: 137185
• Molecular Formular: C4H7NO
• Molecular Mass: 85.10448
• Monoisotopic Mass: 85.05276385
• SMILES: CC(C)N=C=O
• Canonical SMILES: CC(N=C=O)C
• InChI: InChI=1S/C4H7NO/c1-4(2)5-3-6/h4H,1-2H3
• InChIKey: GSLTVFIVJMCNBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isocyanatopropane
• IUPAC Traditional name: propane, 2-isocyanato-
• Synonyms: Isopropyl isocyanate; ISOPROPYL ISOCYANATE; 异氰酸异丙酯; 异丙基异氰酸酯

Database IDs

• CAS Number: 1795-48-8
• EC Number: 217-276-5
• MDL Number: MFCD00002037
• Beilstein Number: 969356
• PubChem SID: 162231450; 24848490
• PubChem CID: 61277

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.73076344
• LogD (pH = 7.4): 0.73076344
• Log P: 0.73076344
• Molar Refractivity: 22.5056 cm^3
• Polarizability: 8.610643 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 74-75 °C(lit.); 74-75°C
• Flash Point: 26.6 °F; -3 °C; -3°C(26°F)
• Density: 0.866 g/mL at 25 °C(lit.); 0.868
• Refractive Index: 1.3840; n20/D 1.382(lit.); n20/D 1.383

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Flammable (F); Highly toxic (T+)
• UN Number: 2483; UN2483
• German water hazard class: 1
• Hazard Class: 3; 6.1
• Packing Group: 1; I
• Risk Statements: 11-26-36/37/38-42
• Safety Statements: 16-23-26-36/37/39-45; 9-16-23-26-28-36/37-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H317-H319-H330-H334-H335; H225-H330-H315-H319-H335-H334
• GHS Precautionary statements: P210-P260-P280-P284-P305 + P351 + P338-P310; P210-P303+P361+P353-P304+P340-P305+P351+P338-P320-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 2483 3/PG 1
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98%; ≥99.0% (GC); 98%; 98+%
• Grade: purum
• Linear Formula: (CH3)2CHNCO

DETAILS

Sigma Aldrich - 141070

Packaging
1, 25 g in glass bottle