Cas no 40135-87-3 (4-[3-(1,3-benzodioxol-5-yl)propyl]phenol)
![4-[3-(1,3-benzodioxol-5-yl)propyl]phenol structure](https://ossimg.kuujia.com/scimg/40500/40135-87-3x500.png)
40135-87-3 structure
Product Name:4-[3-(1,3-benzodioxol-5-yl)propyl]phenol
CAS No:40135-87-3
MF:C16H16O3
MW:256.296444892883
CID:925341
PubChem ID:302360
Update Time:2025-04-19
4-[3-(1,3-benzodioxol-5-yl)propyl]phenol Chemical and Physical Properties
Names and Identifiers
-
- 4-[3-(1,3-benzodioxol-5-yl)propyl]phenol
- AC1L70C1
- NSC186296
- NSC-186296
- CHEMBL4073910
- 40135-87-3
- DTXSID20307048
-
- Inchi： 1S/C16H16O3/c17-14-7-4-12(5-8-14)2-1-3-13-6-9-15-16(10-13)19-11-18-15/h4-10,17H,1-3,11H2
- InChI Key： CUJPSAGBFRSSQP-UHFFFAOYSA-N
- SMILES： O1COC2=CC=C(C=C12)CCCC1C=CC(=CC=1)O
Computed Properties
- Exact Mass: 256.10998
- Monoisotopic Mass: 256.109944368g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 19
- Rotatable Bond Count: 4
- Complexity: 273
- 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: 4.3
- Topological Polar Surface Area: 38.7?2
Experimental Properties
- PSA: 38.69
- LogP: 3.29620
4-[3-(1,3-benzodioxol-5-yl)propyl]phenol Related Literature
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S. Amaresh,K. Karthikeyan,K. J. Kim,Y. S. Lee RSC Adv., 2014,4, 23107-23115
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Kui Wu,Zhihua Yang,Shilie Pan Dalton Trans., 2015,44, 19856-19864
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Mark D. Allendorf,Alauddin Ahmed,Tom Autrey,Jeffrey Camp,Eun Seon Cho,Maciej Haranczyk,Abhi Karkamkar,Di-Jia Liu,Katie R. Meihaus,Iffat H. Nayyar,Roman Nazarov,Donald J. Siegel,Vitalie Stavila,Jeffrey J. Urban,Srimukh Prasad Veccham,Brandon C. Wood Energy Environ. Sci., 2018,11, 2784-2812
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Benjamin Gabriel Poulson,Kacper Szczepski,Joanna Izabela Lachowicz,Lukasz Jaremko,Abdul-Hamid Emwas,Mariusz Jaremko RSC Adv., 2020,10, 215-227
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Xin Fu,Qing-rong Liang,Rong-guang Luo,Yan-shu Li,Xiao-ping Xiao,Lu-lu Yu,Wen-zhe Shan,Guang-qin Fan J. Mater. Chem. B, 2019,7, 3088-3099
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