Product Name

  • Name

    3,3'-Dimethyl-4,4'-biphenylene diisocyanate

  • EINECS 202-112-7
  • CAS No. 91-97-4
  • Article Data7
  • CAS DataBase
  • Density 1.123 g/cm3
  • Solubility 594.08μg/L at 25℃
  • Melting Point 70-72 °C
  • Formula C16H12N2O2
  • Boiling Point 384.755 °C at 760 mmHg
  • Molecular Weight 264.283
  • Flash Point 158.83 °C
  • Transport Information
  • Appearance White chips/Powder
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 91-97-4 (3,3'-Dimethyl-4,4'-biphenylene diisocyanate)
  • Hazard Symbols
  • Synonyms Isocyanicacid, 3,3'-dimethyl-4,4'-biphenylylene ester (7CI,8CI);3,3'-Bitolylene-4,4'-diisocyanate;3,3'-Dimethyl-4,4'-biphenylene isocyanate;3,3'-Dimethyl-4,4'-diisocyanatobiphenyl;3,3'-Dimethyl-4,4'-diphenylenediisocyanate;3,3'-Dimethylbiphenyl 4,4'-diisocyanate;4,4'-Diisocyanato-3,3-dimethylbiphenyl;4,4'-Diisocyanato-3,3'-bitolyl;4,4'-Diisocyanato-3,3'-dimethylbiphenyl;Bitolylene diisocyanate;NSC 9599;Nacconate 200;
  • PSA 58.86000
  • LogP 3.90500

3,3'-Dimethyl-4,4'-biphenylene diisocyanate Consensus Reports

Reported in EPA TSCA Inventory.

3,3'-Dimethyl-4,4'-biphenylene diisocyanate Standards and Recommendations

NIOSH REL: TWA (Diisocyanates) 0.005 ppm; CL 0.02 ppm/10M

3,3'-Dimethyl-4,4'-biphenylene diisocyanate Specification

The 3,3'-Dimethyl-4,4'-biphenylene diisocyanate, with the CAS registry number 91-97-4, is also known as 3,3'-Dimethylbiphenyl-4,4'-diyl diisocyanate. It belongs to the product categories of Biphenyls (for High-Performance Polymer Research); Functional Materials; Reagent for High-Performance Polymer Research. Its EINECS registry number is 202-112-7. This chemical's molecular formula is C16H12N2O2 and molecular weight is 264.28. What's more, its IUPAC name is called 1-Isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene. It should be stored in a cool, dry and well-ventilated place.

Physical properties about 3,3'-Dimethyl-4,4'-biphenylene diisocyanate are: (1)ACD/LogP: 5.837; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.84; (4)ACD/LogD (pH 7.4): 5.84; (5)ACD/BCF (pH 5.5): 16071.59; (6)ACD/BCF (pH 7.4): 16071.59; (7)ACD/KOC (pH 5.5): 35668.45; (8)ACD/KOC (pH 7.4): 35668.45; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 58.86 Å2; (13)Index of Refraction: 1.583; (14)Molar Refractivity: 78.627 cm3; (15)Molar Volume: 235.419 cm3; (16)Polarizability: 31.17×10-24 cm3; (17)Surface Tension: 41.73 dyne/cm; (18)Density: 1.123 g/cm3; (19)Flash Point: 158.83 °C; (20)Surface Tension: 41.73; (21)Boiling Point: 384.755 °C at 760 mmHg; (22) Vapour Pressure: 0 mmHg at 25 °C.

Uses of 3,3'-Dimethyl-4,4'-biphenylene diisocyanate: (1) it is used as medicine and pesticide intermediates; (2) it is used to produce other chemicals. For example, it can react with N-Cyclohexyl-morpholine-4-carboximidic acid cyclohexylamide to get 1-Cyclohexyl-3-{4'-[3-cyclohexyl-3-(cyclohexylimino-morpholin-4-yl-methyl)-ureido]-3,3'-dimethyl-biphenyl-4-yl}-1-(cyclohexylimino-morpholin-4-yl-methyl)-urea. The reaction occurs with solvent CH2Cl2 ambient temperature. The yield is 49 %.

3,3'-Dimethyl-4,4'-biphenylene diisocyanate can react with N-Cyclohexyl-morpholine-4-carboximidic acid cyclohexylamide to get 1-Cyclohexyl-3-{4'-[3-cyclohexyl-3-(cyclohexylimino-morpholin-4-yl-methyl)-ureido]-3,3'-dimethyl-biphenyl-4-yl}-1-(cyclohexylimino-morpholin-4-yl-methyl)-urea.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C=N\c2ccc(c1cc(c(\N=C=O)cc1)C)cc2C
(2) 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
(3) InChIKey: ICLCCFKUSALICQ-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mammal (species unspecified) LD unreported > 5gm/kg (5000mg/kg)   Meditsina Truda i Promyshlennaya Ekologiya. Industrial Medicine and Ecology. Vol. (7), Pg. 37, 1994.
mouse LD50 intravenous 56mg/kg (56mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02412,

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