Cas no 652903-51-0 (Benzene, 1,2,3-tris(decyloxy)-5-isocyanato-)
652903-51-0 structure
Product Name:Benzene, 1,2,3-tris(decyloxy)-5-isocyanato-
CAS No:652903-51-0
MF:C37H65NO4
MW:587.916311979294
CID:401591
PubChem ID:71376327
Update Time:2025-04-19
Benzene, 1,2,3-tris(decyloxy)-5-isocyanato- Chemical and Physical Properties
Names and Identifiers
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- Benzene, 1,2,3-tris(decyloxy)-5-isocyanato-
- 1,2,3-tris-decoxy-5-isocyanatobenzene
- 652903-51-0
- DTXSID40799022
- 1,2,3-TRIS(DECYLOXY)-5-ISOCYANATOBENZENE
-
- Inchi： 1S/C37H65NO4/c1-4-7-10-13-16-19-22-25-28-40-35-31-34(38-33-39)32-36(41-29-26-23-20-17-14-11-8-5-2)37(35)42-30-27-24-21-18-15-12-9-6-3/h31-32H,4-30H2,1-3H3
- InChI Key： ZPQWVWUDYFHZLP-UHFFFAOYSA-N
- SMILES： O(C1C(=CC(=CC=1OCCCCCCCCCC)N=C=O)OCCCCCCCCCC)CCCCCCCCCC
Computed Properties
- Exact Mass: 587.49165
- Monoisotopic Mass: 587.49135955g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 42
- Rotatable Bond Count: 31
- Complexity: 577
- 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: 16.1
- Topological Polar Surface Area: 57.1?2
Experimental Properties
- PSA: 57.12
Benzene, 1,2,3-tris(decyloxy)-5-isocyanato- Related Literature
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James D. Kirkham,Patrick M. Delaney,George J. Ellames,Eleanor C. Row,Joseph P. A. Harrity Chem. Commun., 2010,46, 5154-5156
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Suji Lee,Min Su Han Chem. Commun., 2021,57, 9450-9453
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4. An all-solid-state imprinted polymer-based potentiometric sensor for determination of bisphenol S?Rongning Liang,Tanji Yin,Ruiqing Yao,Wei Qin RSC Adv., 2016,6, 73308-73312
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Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. Davis Chem. Commun., 2008, 6582-6584
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