isocyanatocyclohexane

• ChemBase ID: 108575
• Molecular Formular: C7H11NO
• Molecular Mass: 125.16834
• Monoisotopic Mass: 125.08406398
• SMILES: O=C=NC1CCCCC1
• Canonical SMILES: O=C=NC1CCCCC1
• InChI: InChI=1S/C7H11NO/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2
• InChIKey: KQWGXHWJMSMDJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isocyanatocyclohexane
• IUPAC Traditional name: cyclohexyl isocyanate
• Synonyms: Cyclohexyl isocyanate; CYCLOHEXYL ISOCYANATE; isocyanatocyclohexane; 环己基异氰酸酯; 异氰酸环已酯

Database IDs

• CAS Number: 3173-53-3
• EC Number: 221-639-3
• MDL Number: MFCD00003840
• Beilstein Number: 507983
• PubChem SID: 162095506; 24891960
• PubChem CID: 18502

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.756651
• LogD (pH = 7.4): 1.756651
• Log P: 1.756651
• Molar Refractivity: 34.3524 cm^3
• Polarizability: 13.392818 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca -80°C
• Boiling Point: 168°C; 168-170 °C(lit.); 168-170°C
• Flash Point: 120.2 °F; 48°C(118°F); 49 °C
• Density: 0.98 g/ml; 0.98 g/mL at 25 °C(lit.); 0.980
• Refractive Index: 1.4550; n20/D 1.455(lit.); n20/D 1.456
• Vapor Pressure: 1.83 psi ( 20 °C)

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: NQ8650000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2488; UN2488
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 1; I
• Risk Statements: 10-21/22-26-36/37/38-42; 10-21/22-26-37/38-41-42-51/53; R:28
• Safety Statements: 23-26-28-36/37/39-45-61; 26-28-36/37-45; S:28-29-45-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302 + H312-H315-H317-H319-H330-H334-H335; H301-H311-H330-H315-H335-H334-H318-H226-H411-H401
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501A; P260-P280-P284-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2488 6.1/PG 1

Product Information

• Purity: ≥98.0% (GC); 98%
• Grade: purum
• Linear Formula: C6H11NCO

DETAILS

MP Biomedicals - 05207924

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C105198

Caution
precipitation may occur during storage
Packaging
25, 100, 500 g in glass bottle