Cas no 78831-81-9 (Benzene,1-bromo-2-isocyanato-3,5-dimethyl-)
78831-81-9 structure
Product Name:Benzene,1-bromo-2-isocyanato-3,5-dimethyl-
CAS No:78831-81-9
MF:C9H8BrNO
MW:226.06992149353
CID:553523
PubChem ID:4390279
Update Time:2025-04-19
Benzene,1-bromo-2-isocyanato-3,5-dimethyl- Chemical and Physical Properties
Names and Identifiers
-
- 2-BROMO-4 6-DIMETHYLPHENYL ISOCYANATE
- Benzene,1-bromo-2-isocyanato-3,5-dimethyl-
- 2-Bromo-4,6-dimethylphenyl isocyanate
- 78831-81-9
- 1-bromo-2-isocyanato-3,5-dimethylbenzene
- A839507
- 2-Bromo-4,6-dimethylphenyl isocyanate, 96%
- SCHEMBL3012246
- DTXSID40402761
-
- Inchi： 1S/C9H8BrNO/c1-6-3-7(2)9(11-5-12)8(10)4-6/h3-4H,1-2H3
- InChI Key： WOURXNWXJAEYAZ-UHFFFAOYSA-N
- SMILES： BrC1C=C(C)C=C(C)C=1N=C=O
Computed Properties
- Exact Mass: 224.979
- 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: 201
- 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
- Topological Polar Surface Area: 29.4A^2
- Surface Charge: 0
- Tautomer Count: nothing
- XLogP3: 4.1
Experimental Properties
- Density: 1.39
- Boiling Point: 261-262?°C(lit.)
- Flash Point: >230?°F
- Refractive Index: n20/D 1.5750(lit.)
Benzene,1-bromo-2-isocyanato-3,5-dimethyl- Related Literature
-
Ziyang Deng,Changwei Chen,Sunliang Cui RSC Adv., 2016,6, 93753-93755
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
-
Ivor Lon?ari? Phys. Chem. Chem. Phys., 2015,17, 9436-9445
-
Jason Y. C. Lim,Yong Yu,Guorui Jin,Kai Li,Yi Lu,Jianping Xie Nanoscale Adv., 2020,2, 3921-3932
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