Cas no 58030-74-3 (Benzene, 1-chloro-3-isocyanato-2,4-dimethyl-)
58030-74-3 structure
Product Name:Benzene, 1-chloro-3-isocyanato-2,4-dimethyl-
CAS No:58030-74-3
MF:C9H8ClNO
MW:181.618921279907
CID:343370
PubChem ID:12448954
Update Time:2025-04-19
Benzene, 1-chloro-3-isocyanato-2,4-dimethyl- Chemical and Physical Properties
Names and Identifiers
-
- Benzene, 1-chloro-3-isocyanato-2,4-dimethyl-
- 1-chloro-3-isocyanato-2,4-dimethylbenzene
- 58030-74-3
- 3-chloro-2,6-dimethylphenyl isocyanate
- DTXSID60498742
- SCHEMBL7330225
- SIQXOHSXPPLXBG-UHFFFAOYSA-N
-
- Inchi： 1S/C9H8ClNO/c1-6-3-4-8(10)7(2)9(6)11-5-12/h3-4H,1-2H3
- InChI Key： SIQXOHSXPPLXBG-UHFFFAOYSA-N
- SMILES： ClC1=CC=C(C)C(=C1C)N=C=O
Computed Properties
- Exact Mass: 181.02954
- Monoisotopic Mass: 181.0294416g/mol
- 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
- XLogP3: 4.1
- Topological Polar Surface Area: 29.4?2
Experimental Properties
- PSA: 29.43
Benzene, 1-chloro-3-isocyanato-2,4-dimethyl- Related Literature
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Ivor Lon?ari? Phys. Chem. Chem. Phys., 2015,17, 9436-9445
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Zhiyan Chen,Nan Wu,Yaobing Wang,Bing Wang,Yingde Wang J. Mater. Chem. A, 2018,6, 516-526
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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