Cas no 62176-18-5 (Benzoic acid, 5-chloro-2-(hexyloxy)-)
62176-18-5 structure
Product Name:Benzoic acid, 5-chloro-2-(hexyloxy)-
CAS No:62176-18-5
MF:C13H17ClO3
MW:256.725283384323
CID:455454
PubChem ID:12326165
Update Time:2025-04-19
Benzoic acid, 5-chloro-2-(hexyloxy)- Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 5-chloro-2-(hexyloxy)-
- 5-chloro-2-hexoxybenzoic acid
- AKOS005292501
- 5-CHLORO-2-(HEXYLOXY)BENZOIC ACID
- DTXSID20489590
- 62176-18-5
-
- Inchi： 1S/C13H17ClO3/c1-2-3-4-5-8-17-12-7-6-10(14)9-11(12)13(15)16/h6-7,9H,2-5,8H2,1H3,(H,15,16)
- InChI Key： YVSSXWNWVRFDON-UHFFFAOYSA-N
- SMILES： ClC1C=CC(=C(C(=O)O)C=1)OCCCCCC
Computed Properties
- Exact Mass: 256.08671
- Monoisotopic Mass: 256.0866221g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 17
- Rotatable Bond Count: 7
- Complexity: 233
- 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: 4.5
- Topological Polar Surface Area: 46.5?2
Experimental Properties
- PSA: 46.53
Benzoic acid, 5-chloro-2-(hexyloxy)- Related Literature
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Tanya Ostapenko,Peter J. Collings,Samuel N. Sprunt,J. T. Gleeson Soft Matter, 2013,9, 9487-9498
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Suji Lee,Min Su Han Chem. Commun., 2021,57, 9450-9453
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Xingjie Wu,Linzhu Zhou,Yue Su,Chang-Ming Dong J. Mater. Chem. B, 2016,4, 2142-2152
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Tong Xu,Dongwei Ma,Chengbo Li,Qian Liu,Siyu Lu,Abdullah M. Asiri,Chun Yang,Xuping Sun Chem. Commun., 2020,56, 3673-3676
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Stephen P. Fletcher,Richard B. C. Jagt,Ben L. Feringa Chem. Commun., 2007, 2578-2580
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