Cas no 165256-89-3 (Benzene, 1-methyl-3-(3-nitrophenoxy)-)
165256-89-3 structure
Product Name:Benzene, 1-methyl-3-(3-nitrophenoxy)-
CAS No:165256-89-3
MF:C13H11NO3
MW:229.231343507767
CID:1345651
PubChem ID:19047693
Update Time:2025-04-20
Benzene, 1-methyl-3-(3-nitrophenoxy)- Chemical and Physical Properties
Names and Identifiers
-
- Benzene, 1-methyl-3-(3-nitrophenoxy)-
- DB-126943
- SCHEMBL7997068
- 165256-89-3
- 1-METHYL-3-(3-NITROPHENOXY)BENZENE
-
- Inchi： 1S/C13H11NO3/c1-10-4-2-6-12(8-10)17-13-7-3-5-11(9-13)14(15)16/h2-9H,1H3
- InChI Key： KUFLSCPZPQGGGQ-UHFFFAOYSA-N
- SMILES： O(C1C=CC=C(C=1)[N+](=O)[O-])C1=CC=CC(C)=C1
Computed Properties
- Exact Mass: 229.07393
- Monoisotopic Mass: 229.07389321g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 17
- Rotatable Bond Count: 2
- Complexity: 264
- 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: 3.9
- Topological Polar Surface Area: 55?2
Experimental Properties
- PSA: 52.37
Benzene, 1-methyl-3-(3-nitrophenoxy)- Related Literature
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Ying Li,Weirong Yao,Yunfei Xie,Renjun Pei RSC Adv., 2015,5, 98724-98729
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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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Richa Sardessai,Shobhana Krishnaswamy,Mysore S. Shashidhar CrystEngComm, 2012,14, 8010-8016
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Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
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Stephen P. Fletcher,Richard B. C. Jagt,Ben L. Feringa Chem. Commun., 2007, 2578-2580
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