Cas no 5455-41-4 ( )
structure
Product Name:
CAS No:5455-41-4
MF:C21H28O2S
MW:344.510825157166
CID:941935
PubChem ID:229571
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
-
- 11-naphthalen-2-ylsulfanylundecanoic acid
- 11-(naphthalen-2-ylsulfanyl)undecanoic acid
- 11-[2]Naphthylmercapto-undecansaeure
- 11-[2]naphthylsulfanyl-undecanoic acid
- 11-< Naphthyl-(2)-mercapto> -undecansaeure
- AC1L5HLG
- AC1Q5WBC
- AG-K-20767
- AR-1C0326
- CTK5A1627
- NSC23338
- DTXSID10281883
- 5455-41-4
- NSC-23338
-
-
- Inchi： 1S/C21H28O2S/c22-21(23)13-7-5-3-1-2-4-6-10-16-24-20-15-14-18-11-8-9-12-19(18)17-20/h8-9,11-12,14-15,17H,1-7,10,13,16H2,(H,22,23)
- InChI Key： JCJADVOZGRRLDA-UHFFFAOYSA-N
- SMILES： S(C1C=CC2C=CC=CC=2C=1)CCCCCCCCCCC(=O)O
Computed Properties
- Exact Mass: 344.18114
- Monoisotopic Mass: 344.181
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 24
- Rotatable Bond Count: 12
- Complexity: 345
- 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: 7
- Topological Polar Surface Area: 62.6?2
Experimental Properties
- Density: 1.1
- Boiling Point: 526.6°C at 760 mmHg
- Flash Point: 272.3°C
- Refractive Index: 1.587
- PSA: 37.3
Related Literature
-
Matthew J. Gaunt,Jinquan Yu,Jonathan B. Spencer Chem. Commun., 2001, 1844-1845
-
Christopher J. Harrison,Kyle J. Berean,Enrico Della Gaspera,Jian Zhen Ou,Richard B. Kaner,Kourosh Kalantar-zadeh,Torben Daeneke Nanoscale, 2016,8, 16276-16283
-
Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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