Cas no 55212-06-1 (5H-4,1-Benzoxathiepin-5-one,2,3-dihydro-)
55212-06-1 structure
Product Name:5H-4,1-Benzoxathiepin-5-one,2,3-dihydro-
CAS No:55212-06-1
MF:C9H8O2S
MW:180.223621368408
CID:380300
PubChem ID:347036
Update Time:2025-04-19
5H-4,1-Benzoxathiepin-5-one,2,3-dihydro- Chemical and Physical Properties
Names and Identifiers
-
- 5H-4,1-Benzoxathiepin-5-one,2,3-dihydro-
- 2,3-dihydro-4,1-benzoxathiepin-5-one
- DTXSID40324010
- 55212-06-1
- NSC-405476
- NSC405476
-
- Inchi： 1S/C9H8O2S/c10-9-7-3-1-2-4-8(7)12-6-5-11-9/h1-4H,5-6H2
- InChI Key： SFBXZMHVQGINDC-UHFFFAOYSA-N
- SMILES： S1CCOC(C2C=CC=CC1=2)=O
Computed Properties
- Exact Mass: 180.02454
- Monoisotopic Mass: 180.0245
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 12
- Rotatable Bond Count: 0
- Complexity: 181
- 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: 51.6
- XLogP3: 2.1
Experimental Properties
- Density: 1.277
- Boiling Point: 358.5°C at 760 mmHg
- Flash Point: 186.2°C
- Refractive Index: 1.601
- PSA: 26.3
- LogP: 1.94910
5H-4,1-Benzoxathiepin-5-one,2,3-dihydro- Related Literature
-
Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
-
Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
-
Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
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