Cas no 5438-65-3 (octyl 3-chloro-4-hydroxy-5-methoxybenzoate)
5438-65-3 structure
Product Name:octyl 3-chloro-4-hydroxy-5-methoxybenzoate
CAS No:5438-65-3
MF:C16H23ClO4
MW:314.804424524307
CID:940988
PubChem ID:226346
Update Time:2025-04-19
octyl 3-chloro-4-hydroxy-5-methoxybenzoate Chemical and Physical Properties
Names and Identifiers
-
- octyl 3-chloro-4-hydroxy-5-methoxybenzoate
- NSC-16726
- DTXSID80969489
- NSC16726
- 5438-65-3
-
- Inchi： 1S/C16H23ClO4/c1-3-4-5-6-7-8-9-21-16(19)12-10-13(17)15(18)14(11-12)20-2/h10-11,18H,3-9H2,1-2H3
- InChI Key： IGWGSQPMOYAFTJ-UHFFFAOYSA-N
- SMILES： ClC1C(=C(C=C(C=1)C(=O)OCCCCCCCC)OC)O
Computed Properties
- Exact Mass: 314.12859
- Monoisotopic Mass: 314.1284869g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 21
- Rotatable Bond Count: 10
- Complexity: 298
- 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: 5
- Topological Polar Surface Area: 55.8?2
Experimental Properties
- PSA: 55.76
octyl 3-chloro-4-hydroxy-5-methoxybenzoate Related Literature
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
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Xiaoming Liu,Zachary D. Hood,Wangda Li,Donovan N. Leonard,Arumugam Manthiram,Miaofang Chi J. Mater. Chem. A, 2021,9, 2111-2119
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