1,3-bis(2-isocyanatopropan-2-yl)benzene

• ChemBase ID: 139986
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: CC(C)(c1cccc(c1)C(C)(C)N=C=O)N=C=O
• Canonical SMILES: O=C=NC(c1cccc(c1)C(N=C=O)(C)C)(C)C
• InChI: InChI=1S/C14H16N2O2/c1-13(2,15-9-17)11-6-5-7-12(8-11)14(3,4)16-10-18/h5-8H,1-4H3
• InChIKey: AZYRZNIYJDKRHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(2-isocyanatopropan-2-yl)benzene
• IUPAC Traditional name: 1,3-bis(2-isocyanatopropan-2-yl)benzene
• Synonyms: α,α,α′,α′-Tetramethyl-1,3-xylylene diisocyanate; 1,3-Bis(1-isocyanato-1-methylethyl)benzene; α,α,α′,α′-四甲基-1,3-苯二甲基二异氰酸酯; 1,3-双(1-异氰酸根-1-甲基乙基)苯

Database IDs

• CAS Number: 2778-42-9
• EC Number: 220-474-4
• MDL Number: MFCD00142493
• PubChem SID: 162234231; 24865653
• PubChem CID: 17719

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7847648
• LogD (pH = 7.4): 2.7847648
• Log P: 2.7847648
• Molar Refractivity: 67.9576 cm^3
• Polarizability: 26.038277 Å^3
• Polar Surface Area: 58.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 106 °C/0.9 mmHg(lit.)
• Flash Point: 168 °C; 334.4 °F
• Density: 1.06 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.511(lit.)

Safety Information

• RTECS: CY8480000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• German water hazard class: 3
• Risk Statements: 26-36/38-43-48/23-50/53
• Safety Statements: 28-36/37-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H317-H319-H330-H372-H410
• GHS Precautionary statements: P260-P273-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

Pharmacology Properties

• Target Organ: Lungs

Product Information

• Purity: 97%
• Linear Formula: C6H4[C(CH3)2NCO]2

DETAILS

Sigma Aldrich - 409502

Packaging
100, 500 mL in glass bottle