5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane

• ChemBase ID: 104206
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: CC1(C)CC(CC(C)(CN=C=O)C1)N=C=O
• Canonical SMILES: O=C=NCC1(C)CC(N=C=O)CC(C1)(C)C
• InChI: InChI=1S/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3
• InChIKey: NIMLQBUJDJZYEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
• IUPAC Traditional name: isophorone diisocyanate
• Synonyms: 3-Isocyanatomethyl-3,5,5-trimethylcyclohexyl isocyanate; ISOPHORONE DIISOCYANATE; 5-Isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane; Isophorone diisocyanate; Isophorone diisocyanate, mixture of isomers; 1,3,3-三甲基-5-异氰酸基-1-异氰酸甲基环己烷; 异佛尔酮二异氰酸酯; 异佛乐酮二异氰酸盐, 异构体混合物

Database IDs

• CAS Number: 4098-71-9
• EC Number: 223-861-6
• MDL Number: MFCD00064956
• Beilstein Number: 2726467
• PubChem SID: 162092450; 24859092; 24881362
• PubChem CID: 169132

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.12597
• LogD (pH = 7.4): 2.12597
• Log P: 2.12597
• Molar Refractivity: 59.2514 cm^3
• Polarizability: 23.115986 Å^3
• Polar Surface Area: 58.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -60 °C; -60°C
• Boiling Point: 153°C/10mm; 158 °C at 13 hPa; 158-159 °C/15 mmHg(lit.)
• Flash Point: 155 °C (closed cup and DIN 51758); 163 °C; 163°C(325°F); 325.4 °F
• Auto Ignition Point: 430 °C (806 °F)
• Density: 1.049 g/mL at 25 °C(lit.); 1.058 g/cm^3 at 20 °C; 1.061
• Refractive Index: 1.4840; n20/D 1.484; n20/D 1.484(lit.)
• Vapor Pressure: .0004 hPa at 20 °C
• Vapor Density: 7.67 (air = 1)

Safety Information

• Storage Condition: 2-8°C, Desiccate
• Storage Warning: Moisture Sensitive
• RTECS: NQ9370000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2290; UN2290
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Australian Hazchem: 2X
• Risk Statements: 23-36/37/38-42/43-51/53; R:23-36/37/38-42/43-51/53
• Safety Statements: 26-28-38-45-61; S:26-28-38-45-61
• EU Classification: T1
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 156
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H317-H319-H331-H334-H335-H411; H331-H315-H319-H317-H335-H334-H411
• GHS Precautionary statements: P261-P273-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 2290 6.1/PG 3

Product Information

• Purity: ≥95.0% (sum of isomers, GC); 98%
• Grade: purum
• Linear Formula: OCNC6H7(CH3)3CH2NCO

DETAILS

MP Biomedicals - 02155106

(3-Isocyanatomethyl-3,5,5-trimethylcyclohexyl isocyanate) Mixture of stereoisomers. 1 ml = approx. 1.06 g

Sigma Aldrich - 317624

Packaging
1 L in glass bottle
5, 250 mL in glass bottle