chempirical

3,3′-Dimethylbiphenyl 4,4′-diisocyanate

C16H12N2O2CAS 91-97-4264.28 g/mol

Open in Covalent MOL file
NONO
Isocyanate

Properties

Molecular formula
C16H12N2O2
Molar mass
264.28 g/mol
Exact mass
264.0899 Da
Melting point
69.5–70.5 °C
logP
3.90Crippen estimate
Polar surface area
58.9 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
3

Identifiers

CAS number
91-97-4
SMILES
Cc1cc(-c2ccc(N=C=O)c(C)c2)ccc1N=C=O
InChIKey
ICLCCFKUSALICQ-UHFFFAOYSA-N
InChI
InChI=1S/C16H12N2O2/c1-11-7-13(3-5-15(11)17-9-19)14-4-6-16(18-10-20)12(2)8-14/h3-8H,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

19 names · show all
  • 1,1′-Biphenyl, 4,4′-diisocyanato-3,3′-dimethyl-
  • Isocyanic acid, 3,3′-dimethyl-4,4′-biphenylylene ester
  • 4,4′-Diisocyanato-3,3′-dimethyl-1,1′-biphenyl
  • Bitolylene diisocyanate
  • 3,3′-Dimethyl-4,4′-biphenylylene diisocyanate
  • Nacconate 200
  • 4,4′-Diisocyanato-3,3′-bitolyl
  • 3,3′-Bitolylene-4,4′-diisocyanate
  • 3,3′-Dimethyl-4,4′-biphenylene isocyanate
  • 3,3′-Dimethyl-4,4′-diphenylene diisocyanate
  • 4,4′-Diisocyanato-3,3′-dimethylbiphenyl
  • NSC 9599
  • o-Tolidine diisocyanate
  • 4,4′-Diisocyanato-3,3-dimethylbiphenyl
  • 3,3′-Dimethyl-4,4′-diisocyanatobiphenyl
  • TODI
  • 4,4′-Diisocyanato-3,3′-dimethyldiphenyl
  • 3,3′-Dimethyl-4,4′-biphenylene diisocyanate
  • 1-Isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene

Work with 3,3′-Dimethylbiphenyl 4,4′-diisocyanate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Bromo-2-methylphenyl isocyanate1591-98-666 % similar 2-Methylphenyl isocyanate614-68-660 % similar 2,5-Dimethylphenyl isocyanate40397-98-655 % similar Toluene diisocyanate584-84-955 % similar 5-Fluoro-2-methylphenyl isocyanate67191-93-951 % similar 2,3-Dimethylphenyl isocyanate1591-99-750 % similar 2,6-Dimethylphenyl isocyanate28556-81-247 % similar Toluene 2,6-diisocyanate91-08-747 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1,1-Bis(4-cyanatophenyl)ethane47073-92-7

Elsewhere

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