5-[(3,5-diethyl-4-isocyanatophenyl)methyl]-1,3-diethyl-2-isocyanatobenzene

• ChemBase ID: 149880
• Molecular Formular: C23H26N2O2
• Molecular Mass: 362.46474
• Monoisotopic Mass: 362.19942808
• SMILES: CCc1cc(cc(c1N=C=O)CC)Cc1cc(c(c(c1)CC)N=C=O)CC
• Canonical SMILES: CCc1cc(Cc2cc(CC)c(c(c2)CC)N=C=O)cc(c1N=C=O)CC
• InChI: InChI=1S/C23H26N2O2/c1-5-18-10-16(11-19(6-2)22(18)24-14-26)9-17-12-20(7-3)23(25-15-27)21(8-4)13-17/h10-13H,5-9H2,1-4H3
• InChIKey: OQDCXRFLJMVOCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3,5-diethyl-4-isocyanatophenyl)methyl]-1,3-diethyl-2-isocyanatobenzene
• IUPAC Traditional name: 5-[(3,5-diethyl-4-isocyanatophenyl)methyl]-1,3-diethyl-2-isocyanatobenzene
• Synonyms: 4,4′-Methylenebis(2,6-diethylphenyl isocyanate); 4,4′-亚甲基二(2,6-二乙基苯基异氰酸酯)

Database IDs

• CAS Number: 105442-35-1
• MDL Number: MFCD00134548
• PubChem SID: 24863824; 162244042
• PubChem CID: 4608373

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.716111
• LogD (pH = 7.4): 7.716111
• Log P: 7.716111
• Molar Refractivity: 112.508 cm^3
• Polarizability: 40.72296 Å^3
• Polar Surface Area: 58.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 55-57 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: CH2[C6H2(C2H5)2NCO]2

DETAILS

Sigma Aldrich - 381535

Packaging
1, 5 g in glass bottle