1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane

• ChemBase ID: 151830
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: C1CC(CCC1CC1CCC(CC1)N=C=O)N=C=O
• Canonical SMILES: O=C=NC1CCC(CC1)CC1CCC(CC1)N=C=O
• InChI: InChI=1S/C15H22N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h12-15H,1-9H2
• InChIKey: KORSJDCBLAPZEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane
• IUPAC Traditional name: HMDI
• Synonyms: 4,4'-Methylenebis(cyclohexyl isocyanate); Dicyclohexylmethane 4,4'-diisocyanate, mixture of isomers; HMDI; Hydrogenated MDI; 4,4′-Methylenebis(cyclohexyl isocyanate), mixture of isomers; 4,4′-HMDI; 4,4′-Diisocyanato-methylenedicyclohexane; 4,4′-Methylene-bis(cyclohexyl isocyanate); Bis(4-isocyanatocyclohexyl)methane; HMDI; 二环已基甲烷-4,4'-二异氰酸脂, 异构体混合物; 氢化 MDI; 4,4′-二异氰酸酯二环己基甲烷，异构体混合物; 1,1'-亚甲二(4-异氰酸基环己烷); 4,4′-二异氰酸酯二环己基甲烷; 二环己基甲烷-4,4'-二异氰酸酯

Database IDs

• CAS Number: 5124-30-1
• EC Number: 225-863-2
• MDL Number: MFCD00015405
• Beilstein Number: 2217800
• PubChem SID: 24860266; 162245976; 24864223
• PubChem CID: 21202

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1790457
• LogD (pH = 7.4): 3.1790457
• Log P: 3.1790457
• Molar Refractivity: 71.3988 cm^3
• Polarizability: 27.901035 Å^3
• Polar Surface Area: 58.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Boiling Point: 168°C/1.5mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.066; 1.066 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.497(lit.)

Safety Information

• RTECS: NQ9250000
• European Hazard Symbols: Toxic (T)
• UN Number: 2206; UN2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; III
• Risk Statements: 23-36/37/38-42/43
• Safety Statements: 1/2-26-28-38-45; 26-28-38-45
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H317-H319-H331-H334-H335; H331-H315-H319-H317-H335-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P311; 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 2206 6.1/PG 2

Product Information

• Purity: 90%; tech. 90%
• Grade: analytical standard, for environmental analysis
• Quality: mixture of isomers
• Linear Formula: CH2(C6H10NCO)2

DETAILS

Sigma Aldrich - 388386

Packaging
100, 500 mL in Sure/Seal™