Cas no 77159-76-3 (4-Bromo-2,6-dimethylphenyl isocyanate)

4-Bromo-2,6-dimethylphenyl isocyanate is a versatile aromatic isocyanate compound characterized by the presence of a bromo substituent and two methyl groups on the phenyl ring. Its molecular formula is C9H8BrNO, with a molecular weight of 226.07 g/mol. The bromine atom enhances its reactivity in electrophilic substitution reactions, while the isocyanate group (–NCO) provides a highly reactive site for nucleophilic addition, making it valuable in the synthesis of ureas, carbamates, and polyurethane derivatives. The steric hindrance from the 2,6-dimethyl substitution pattern influences its selectivity in coupling reactions. This compound is particularly useful in pharmaceutical and agrochemical intermediates, as well as in polymer chemistry, due to its stability and controlled reactivity under optimized conditions. Proper handling is essential due to its potential moisture sensitivity and toxicity.
4-Bromo-2,6-dimethylphenyl isocyanate structure
77159-76-3 structure
Product Name:4-Bromo-2,6-dimethylphenyl isocyanate
CAS No:77159-76-3
MF:C9H8BrNO
MW:226.06992149353
MDL:MFCD00037040
CID:90713
PubChem ID:4430747
Update Time:2025-07-02

4-Bromo-2,6-dimethylphenyl isocyanate Chemical and Physical Properties

Names and Identifiers

    • 4-Bromo-2,6-dimethylphenyl isocyanate
    • 5-bromo-2-isocyanato-1,3-dimethylbenzene
    • 2,6-Dimethyl-4-bromphenylisocyanat
    • SCHEMBL1457513
    • CDA15976
    • FT-0617746
    • MFCD00037040
    • 5-bromanyl-2-isocyanato-1,3-dimethyl-benzene
    • EN300-270976
    • A838984
    • 5-Bromo-2-isocyanato-1,3-dimethyl-benzene
    • 77159-76-3
    • 4-bromo-2,6-dimethylphenylisocyanate
    • TQP0291
    • XGBDVSJAHTYSBK-UHFFFAOYSA-N
    • AKOS009157106
    • 4-Bromo-2,6-dimethylphenyl isocyanate, 98%
    • DTXSID30403222
    • AS-65635
    • G82777
    • 622-270-4
    • DTXCID60354076
    • MDL： MFCD00037040
    • Inchi： 1S/C9H8BrNO/c1-6-3-8(10)4-7(2)9(6)11-5-12/h3-4H,1-2H3
    • InChI Key： XGBDVSJAHTYSBK-UHFFFAOYSA-N
    • SMILES： BrC1C=C(C)C(=C(C)C=1)N=C=O
    • BRN： 5506753

Computed Properties

  • Exact Mass: 224.97900
  • Monoisotopic Mass: 224.979
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 1
  • Complexity: 189
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 4.1
  • Topological Polar Surface Area: 29.4A^2

Experimental Properties

  • Color/Form: White solid
  • Density: 1.39
  • Melting Point: 62-64?°C (lit.)
  • Boiling Point: 280.5°C at 760 mmHg
  • Flash Point: 123.5°C
  • Refractive Index: 1.563
  • PSA: 29.43000
  • LogP: 3.03320
  • Solubility: Hydrolyzable with water
  • Sensitiveness: Moisture Sensitive

4-Bromo-2,6-dimethylphenyl isocyanate Security Information

4-Bromo-2,6-dimethylphenyl isocyanate Customs Data

  • HS CODE：2929109000
  • Customs Data：

    China Customs Code:

    2929109000

    Overview:

    2929109000. Other isocyanates. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    2929109000. other isocyanates. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

4-Bromo-2,6-dimethylphenyl isocyanate Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
XI GE MA AO DE LI QI （ SHANG HAI ） MAO YI Co., Ltd.
478628-2G
4-Bromo-2,6-dimethylphenyl isocyanate
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 ￥1595.88 2022-02-24
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abcr
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4-Bromo-2,6-dimethylphenyl isocyanate, 98%; .
 77159-76-3 98%
€206.00 2023-04-03
A FA AI SHA ， SAI MO FEI SHI ER KE JI QI XIA GONG SI
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4-Bromo-2,6-dimethylphenyl isocyanate, 98%
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eNovation Chemicals LLC
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4-BROMO-2,6-DIMETHYLPHENYL ISOCYANATE
 77159-76-3 98%
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 $145 2024-06-07
eNovation Chemicals LLC
Y1014116-5g
4-BROMO-2,6-DIMETHYLPHENYL ISOCYANATE
 77159-76-3 98%
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eNovation Chemicals LLC
D639566-10g
4-BroMo-2,6-diMethylphenyl isocyanate
 77159-76-3 95%
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Enamine
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5-bromo-2-isocyanato-1,3-dimethylbenzene
 77159-76-3 95.0%
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 $19.0 2025-03-20

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